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PUBCHEM-ZINC03872717

MMsINC code: MMs03081424

Type: Neutral
Formula: C27H33N3O4
SMILES:   OC(=O)CC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)c1cccc
c1
InChI:   InChI=1/C27H33N3O4/c1-17(2)13-20(15-25(31)32)26(33)30-24(14-21-16-28-23-12-8-7-11-22(21)23)27(34)29-18(3)19-9-5-4-6-10-19/h4-12,16-18,20,24,28H,13-15H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t18-,20+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.578 g/mol  logS: -5.65717  SlogP: 4.30507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127729  Sterimol/B1: 2.17508  Sterimol/B2: 4.13645  Sterimol/B3: 5.32169
  Sterimol/B4: 11.5508  Sterimol/L: 18.4032 
 
 Surface and Volume Properties
  Accessible surface: 751  Positive charged surface: 450.359  Negative charged surface: 298.071  Volume: 456.25
  Hydrophobic surface: 535.507  Hydrophilic surface: 215.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03081425
PUBCHEM-ZINC03872717