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ASINEX-ZINC01327269

MMsINC code: MMs00235784

Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H22ClN3O2/c1-2-27-17-6-3-15(4-7-17)21(26)25-11-9-14(10-12-25)20-23-18-8-5-16(22)13-19(18)24-20/h3-8,13-14H,2,9-12H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -5.04473  SlogP: 4.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489107  Sterimol/B1: 2.72194  Sterimol/B2: 3.43676  Sterimol/B3: 4.33141
  Sterimol/B4: 7.3505  Sterimol/L: 21.3255 
 
 Surface and Volume Properties
  Accessible surface: 661.399  Positive charged surface: 395.693  Negative charged surface: 265.707  Volume: 360.125
  Hydrophobic surface: 560.119  Hydrophilic surface: 101.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.