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IBS-ZINC05030220

 MMsINC code: MMs01915869
Type: Tautomer
Formula: C25H26ClN3
SMILES:   Clc1ccc(cc1)CN1CCN(\N=C(/C)\c2ccc(cc2)-c2ccccc2)CC1
InChI:   InChI=1/C25H26ClN3/c1-20(22-9-11-24(12-10-22)23-5-3-2-4-6-23)27-29-17-15-28(16-18-29)19-21-7-13-25(26)14-8-21/h2-14H,15-19H2,1H3/b27-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.957 g/mol  logS: -6.54009  SlogP: 5.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820301  Sterimol/B1: 2.15659  Sterimol/B2: 3.18011  Sterimol/B3: 4.97601
  Sterimol/B4: 10.8997  Sterimol/L: 17.613 
 
 Surface and Volume Properties
  Accessible surface: 699.72  Positive charged surface: 396.882  Negative charged surface: 291.741  Volume: 405.625
  Hydrophobic surface: 678.741  Hydrophilic surface: 20.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01915868
IBS-ZINC05030220