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ASINEX-ZINC05001887

 MMsINC code: MMs00431171
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)C(NC(=O)Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C19H20ClN5O2/c1-3-27-16-10-8-15(9-11-16)22-19(26)21-12(2)17-23-18(25-24-17)13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3,(H2,21,22,26)(H,23,24,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.3116 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: 0.0296011  Sterimol/B1: 2.99082  Sterimol/B2: 4.3135  Sterimol/B3: 5.07181
  Sterimol/B4: 6.03004  Sterimol/L: 21.9646 
 
 Surface and Volume Properties
  Accessible surface: 689.889  Positive charged surface: 402.326  Negative charged surface: 287.563  Volume: 354.125
  Hydrophobic surface: 519.75  Hydrophilic surface: 170.139
 
 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.