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CHEMBRIDGE-ZINC02921514

 MMsINC code: MMs00741505
Type: Neutral
Formula: C33H24N2O
SMILES:   Oc1ccc(cc1)-c1[nH]c(c(n1)-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)-c1
ccccc1
InChI:   InChI=1/C33H24N2O/c36-30-21-19-29(20-22-30)33-34-31(27-15-11-25(12-16-27)23-7-3-1-4-8-23)32(35-33)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22,36H,(H,34,35)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.568 g/mol  logS: -11.9559  SlogP: 8.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341035  Sterimol/B1: 2.71221  Sterimol/B2: 2.93042  Sterimol/B3: 3.31865
  Sterimol/B4: 14.31  Sterimol/L: 18.8086 
 
 Surface and Volume Properties
  Accessible surface: 800.586  Positive charged surface: 403.941  Negative charged surface: 374.033  Volume: 468.25
  Hydrophobic surface: 729.859  Hydrophilic surface: 70.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.