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COMGENEX-ZINC06689660

 MMsINC code: MMs01184812
Type: Neutral
Formula: C18H25ClN4O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(CCOC)C(=O)NC(C)C
InChI:   InChI=1/C18H25ClN4O2/c1-14(2)21-18(24)23(9-10-25-3)13-17-20-7-8-22(17)12-15-5-4-6-16(19)11-15/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.877 g/mol  logS: -2.89554  SlogP: 3.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961159  Sterimol/B1: 2.5887  Sterimol/B2: 4.975  Sterimol/B3: 5.8243
  Sterimol/B4: 6.47977  Sterimol/L: 16.3344 
 
 Surface and Volume Properties
  Accessible surface: 625.737  Positive charged surface: 423.784  Negative charged surface: 201.953  Volume: 358.5
  Hydrophobic surface: 524.364  Hydrophilic surface: 101.373
 
 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: no related molecules available.