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ASINEX-ZINC00810485

 MMsINC code: MMs00175125
Type: Neutral
Formula: C20H19ClN6O2
SMILES:   Clc1cc(NC(=O)c2nc[nH]n2)ccc1N1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C20H19ClN6O2/c21-16-12-15(24-19(28)18-22-13-23-25-18)6-7-17(16)26-8-10-27(11-9-26)20(29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,28)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=202.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.865 g/mol  logS: -4.43021  SlogP: 2.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500333  Sterimol/B1: 2.26296  Sterimol/B2: 3.58392  Sterimol/B3: 4.42356
  Sterimol/B4: 6.66674  Sterimol/L: 20.868 
 
 Surface and Volume Properties
  Accessible surface: 667.91  Positive charged surface: 404.033  Negative charged surface: 263.877  Volume: 364.25
  Hydrophobic surface: 490.318  Hydrophilic surface: 177.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.