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ASINEX-ZINC05001891

 MMsINC code: MMs00431175
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)C(NC(=O)Nc1ccccc1OCC)C
InChI:   InChI=1/C19H20ClN5O2/c1-3-27-16-7-5-4-6-15(16)22-19(26)21-12(2)17-23-18(25-24-17)13-8-10-14(20)11-9-13/h4-12H,3H2,1-2H3,(H2,21,22,26)(H,23,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -5.75116  SlogP: 4.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529883  Sterimol/B1: 2.25468  Sterimol/B2: 3.20932  Sterimol/B3: 4.58187
  Sterimol/B4: 8.84416  Sterimol/L: 18.2927 
 
 Surface and Volume Properties
  Accessible surface: 681.67  Positive charged surface: 400.841  Negative charged surface: 280.829  Volume: 357.375
  Hydrophobic surface: 520.247  Hydrophilic surface: 161.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.