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COMGENEX-ZINC06765799

 MMsINC code: MMs01201325
Type: Neutral
Formula: C22H27ClN4O2
SMILES:   Clc1cc2nc(nc(N(CC(C)C)CCC(=O)NC(C)C)c2cc1)-c1occc1
InChI:   InChI=1/C22H27ClN4O2/c1-14(2)13-27(10-9-20(28)24-15(3)4)22-17-8-7-16(23)12-18(17)25-21(26-22)19-6-5-11-29-19/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.937 g/mol  logS: -6.80015  SlogP: 4.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25694  Sterimol/B1: 2.02575  Sterimol/B2: 4.44813  Sterimol/B3: 8.12567
  Sterimol/B4: 10.1685  Sterimol/L: 16.9444 
 
 Surface and Volume Properties
  Accessible surface: 723.976  Positive charged surface: 426.715  Negative charged surface: 295.393  Volume: 403.5
  Hydrophobic surface: 571.205  Hydrophilic surface: 152.771
 
 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.