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ENAMINE-ZINC03299236

 MMsINC code: MMs01357587
Type: Neutral
Formula: C32H26ClN3O5
SMILES:   Clc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(nc3c2cccc3)-c2cc(OC)c(OC)c(
OC)c2)cc1
InChI:   InChI=1/C32H26ClN3O5/c1-39-28-16-19(17-29(40-2)30(28)41-3)27-18-24(22-8-4-6-10-25(22)35-27)32(38)36-26-11-7-5-9-23(26)31(37)34-21-14-12-20(33)13-15-21/h4-18H,1-3H3,(H,34,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.029 g/mol  logS: -9.19401  SlogP: 7.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156008  Sterimol/B1: 3.71578  Sterimol/B2: 5.81963  Sterimol/B3: 8.4163
  Sterimol/B4: 8.42288  Sterimol/L: 17.8675 
 
 Surface and Volume Properties
  Accessible surface: 850.688  Positive charged surface: 508.194  Negative charged surface: 332.191  Volume: 519
  Hydrophobic surface: 766.236  Hydrophilic surface: 84.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.