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COMGENEX-ZINC06775357

 MMsINC code: MMs01207506
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1cc2nc(nc(N3CCN(CC3)CC)c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23ClN4O/c1-3-25-10-12-26(13-11-25)21-18-9-6-16(22)14-19(18)23-20(24-21)15-4-7-17(27-2)8-5-15/h4-9,14H,3,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -6.21736  SlogP: 4.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542948  Sterimol/B1: 2.19943  Sterimol/B2: 2.7097  Sterimol/B3: 4.5784
  Sterimol/B4: 12.662  Sterimol/L: 16.0008 
 
 Surface and Volume Properties
  Accessible surface: 658.638  Positive charged surface: 430.717  Negative charged surface: 218.075  Volume: 365.625
  Hydrophobic surface: 588.085  Hydrophilic surface: 70.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01207507
COMGENEX-ZINC06775357