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NCID-ZINC05411487

 MMsINC code: MMs02460240
Type: Neutral
Formula: C33H32N6O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)
cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C33H32N6O4/c34-25(13-19-16-35-26-10-4-1-7-22(19)26)31(40)38-29(14-20-17-36-27-11-5-2-8-23(20)27)32(41)39-30(33(42)43)15-21-18-37-28-12-6-3-9-24(21)28/h1-12,16-18,25,29-30,35-37H,13-15,34H2,(H,38,40)(H,39,41)(H,42,43)/t25-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.657 g/mol  logS: -5.98069  SlogP: 3.53981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14766  Sterimol/B1: 3.12548  Sterimol/B2: 4.0312  Sterimol/B3: 7.11828
  Sterimol/B4: 11.3839  Sterimol/L: 17.8862 
 
 Surface and Volume Properties
  Accessible surface: 852.887  Positive charged surface: 506.633  Negative charged surface: 338.23  Volume: 544.5
  Hydrophobic surface: 567.052  Hydrophilic surface: 285.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.