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COMGENEX-ZINC00738755

 MMsINC code: MMs01126165
Type: Neutral
Formula: C23H29ClN4O2
SMILES:   Clc1ccc(NC(=O)Nc2ccc(N3CCN(CC3)C(=O)C(CC)CC)cc2)cc1
InChI:   InChI=1/C23H29ClN4O2/c1-3-17(4-2)22(29)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-23(30)25-19-7-5-18(24)6-8-19/h5-12,17H,3-4,13-16H2,1-2H3,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.964 g/mol  logS: -5.57051  SlogP: 5.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492694  Sterimol/B1: 2.2903  Sterimol/B2: 3.19312  Sterimol/B3: 5.05409
  Sterimol/B4: 6.0721  Sterimol/L: 23.5343 
 
 Surface and Volume Properties
  Accessible surface: 720.721  Positive charged surface: 443.273  Negative charged surface: 277.449  Volume: 412.625
  Hydrophobic surface: 586.813  Hydrophilic surface: 133.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.