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NCID-ZINC05767866

MMsINC code: MMs02497370

Type: Neutral
Formula: C34H44N6O5
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C
)C(CC)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C34H44N6O5/c1-5-20(4)30(33(43)39-29(34(44)45)16-22-18-37-27-13-9-7-11-24(22)27)40-32(42)28(14-19(2)3)38-31(41)25(35)15-21-17-36-26-12-8-6-10-23(21)26/h6-13,17-20,25,28-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t20-,25+,28+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=157.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.763 g/mol  logS: -6.83938  SlogP: 3.39284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133043  Sterimol/B1: 2.10861  Sterimol/B2: 6.60477  Sterimol/B3: 7.9946
  Sterimol/B4: 8.30091  Sterimol/L: 20.5842 
 
 Surface and Volume Properties
  Accessible surface: 939.639  Positive charged surface: 583.537  Negative charged surface: 348.849  Volume: 605
  Hydrophobic surface: 602.694  Hydrophilic surface: 336.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.