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COMGENEX-ZINC04954949

 MMsINC code: MMs01171749
Type: Neutral
Formula: C23H25ClN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCN1CCCCC1)-c1ccccc1
InChI:   InChI=1/C23H25ClN4O/c24-19-11-5-6-12-21(19)28-22(17-20(26-28)18-9-3-1-4-10-18)23(29)25-13-16-27-14-7-2-8-15-27/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.933 g/mol  logS: -5.61935  SlogP: 4.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324886  Sterimol/B1: 3.51502  Sterimol/B2: 3.53994  Sterimol/B3: 4.12158
  Sterimol/B4: 7.04604  Sterimol/L: 20.2613 
 
 Surface and Volume Properties
  Accessible surface: 689.417  Positive charged surface: 417.789  Negative charged surface: 271.628  Volume: 395.875
  Hydrophobic surface: 635.552  Hydrophilic surface: 53.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01171750
COMGENEX-ZINC04954949