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COMGENEX-ZINC04752287

 MMsINC code: MMs01157063
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)N1CCN(CC1)CC)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H27ClN4O/c1-4-27-11-13-28(14-12-27)24(30)23-16-21(19-10-9-17(2)18(3)15-19)26-29(23)22-8-6-5-7-20(22)25/h5-10,15-16H,4,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -6.1831  SlogP: 4.58724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611668  Sterimol/B1: 2.04916  Sterimol/B2: 2.5035  Sterimol/B3: 4.6574
  Sterimol/B4: 12.6061  Sterimol/L: 16.2137 
 
 Surface and Volume Properties
  Accessible surface: 709.431  Positive charged surface: 443.347  Negative charged surface: 266.084  Volume: 411
  Hydrophobic surface: 650.935  Hydrophilic surface: 58.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01157064
COMGENEX-ZINC04752287