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ASINEX-ZINC05001897

 MMsINC code: MMs00431181
Type: Neutral
Formula: C19H19ClN4O
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)C(NC(=O)CCc1ccccc1)C
InChI:   InChI=1/C19H19ClN4O/c1-13(21-17(25)12-7-14-5-3-2-4-6-14)18-22-19(24-23-18)15-8-10-16(20)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.841 g/mol  logS: -5.41978  SlogP: 4.03057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509527  Sterimol/B1: 2.30588  Sterimol/B2: 2.32317  Sterimol/B3: 4.97777
  Sterimol/B4: 9.66589  Sterimol/L: 18.0998 
 
 Surface and Volume Properties
  Accessible surface: 652.481  Positive charged surface: 357.896  Negative charged surface: 294.585  Volume: 336.875
  Hydrophobic surface: 531.51  Hydrophilic surface: 120.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.