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ASINEX-ZINC05001888

 MMsINC code: MMs00431172
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-/m1/s1

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Potential Energy
Epot(MMFF94)=56.895 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: 0.0247257  Sterimol/B1: 3.03767  Sterimol/B2: 4.07991  Sterimol/B3: 5.05938
  Sterimol/B4: 5.86549  Sterimol/L: 22.0078 
 
 Surface and Volume Properties
  Accessible surface: 688.688  Positive charged surface: 400.348  Negative charged surface: 288.339  Volume: 354.625
  Hydrophobic surface: 519.768  Hydrophilic surface: 168.92
 
 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.