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ANALYTICONDISCOVERY-ZINC05399798

 MMsINC code: MMs00036387
Type: Neutral
Formula: C29H26ClN3O
SMILES:   Clc1ccc(cc1)\C=C\C=1C=CC(=O)N2C=1C1CC(CN(C1)Cc1cc3c(nc1)cccc
3)C2
InChI:   InChI=1/C29H26ClN3O/c30-26-10-6-20(7-11-26)5-8-23-9-12-28(34)33-18-22-14-25(29(23)33)19-32(17-22)16-21-13-24-3-1-2-4-27(24)31-15-21/h1-13,15,22,25H,14,16-19H2/b8-5+/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468 g/mol  logS: -6.80079  SlogP: 5.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311069  Sterimol/B1: 2.24449  Sterimol/B2: 5.01541  Sterimol/B3: 5.45124
  Sterimol/B4: 10.4099  Sterimol/L: 15.5447 
 
 Surface and Volume Properties
  Accessible surface: 706.034  Positive charged surface: 400.469  Negative charged surface: 300.234  Volume: 449.125
  Hydrophobic surface: 648.873  Hydrophilic surface: 57.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00036388
ANALYTICONDISCOVERY-ZINC05399798