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ASINEX-ZINC01326523

 MMsINC code: MMs00235472
Type: Neutral
Formula: C19H18Cl2N4O
SMILES:   Clc1ccccc1NC(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(Cl)cc2
InChI:   InChI=1/C19H18Cl2N4O/c20-13-5-6-16-17(11-13)23-18(22-16)12-7-9-25(10-8-12)19(26)24-15-4-2-1-3-14(15)21/h1-6,11-12H,7-10H2,(H,22,23)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.286 g/mol  logS: -5.29861  SlogP: 5.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507591  Sterimol/B1: 2.18566  Sterimol/B2: 4.44856  Sterimol/B3: 4.72676
  Sterimol/B4: 5.09818  Sterimol/L: 20.469 
 
 Surface and Volume Properties
  Accessible surface: 624.091  Positive charged surface: 327.661  Negative charged surface: 296.43  Volume: 342.625
  Hydrophobic surface: 559.225  Hydrophilic surface: 64.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.