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COMGENEX-ZINC04875493

MMsINC code: MMs01165147

Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)N1CCCCC1)-c1cc(OC)ccc1
InChI:   InChI=1/C22H22ClN3O2/c1-28-17-9-7-8-16(14-17)19-15-21(22(27)25-12-5-2-6-13-25)26(24-19)20-11-4-3-10-18(20)23/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.66585  SlogP: 4.8274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669154  Sterimol/B1: 3.81008  Sterimol/B2: 4.22434  Sterimol/B3: 5.69284
  Sterimol/B4: 7.30179  Sterimol/L: 17.0008 
 
 Surface and Volume Properties
  Accessible surface: 656.011  Positive charged surface: 415.33  Negative charged surface: 240.68  Volume: 372.875
  Hydrophobic surface: 613.58  Hydrophilic surface: 42.431
 
 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: no related molecules available.