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ASINEX-ZINC01358426

 MMsINC code: MMs00245197
Type: Neutral
Formula: C19H19ClN4O
SMILES:   Clc1ccc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C19H19ClN4O/c20-14-7-9-15(10-8-14)21-19(25)24-11-3-4-13(12-24)18-22-16-5-1-2-6-17(16)23-18/h1-2,5-10,13H,3-4,11-12H2,(H,21,25)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.841 g/mol  logS: -4.56432  SlogP: 4.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535627  Sterimol/B1: 3.1206  Sterimol/B2: 3.59163  Sterimol/B3: 4.7496
  Sterimol/B4: 6.55863  Sterimol/L: 19.3942 
 
 Surface and Volume Properties
  Accessible surface: 611.444  Positive charged surface: 350.833  Negative charged surface: 260.611  Volume: 330.25
  Hydrophobic surface: 538.803  Hydrophilic surface: 72.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.