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ASINEX-ZINC04516887

 MMsINC code: MMs00347342
Type: Neutral
Formula: C21H19ClN4O3
SMILES:   Clc1ccccc1NC(=O)c1cn(nc1-c1cc(OC)c(OC)cc1)CCC#N
InChI:   InChI=1/C21H19ClN4O3/c1-28-18-9-8-14(12-19(18)29-2)20-15(13-26(25-20)11-5-10-23)21(27)24-17-7-4-3-6-16(17)22/h3-4,6-9,12-13H,5,11H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=111.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.861 g/mol  logS: -5.17444  SlogP: 4.65308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802685  Sterimol/B1: 2.48492  Sterimol/B2: 2.50539  Sterimol/B3: 5.21496
  Sterimol/B4: 14.4667  Sterimol/L: 16.0773 
 
 Surface and Volume Properties
  Accessible surface: 698.696  Positive charged surface: 442.258  Negative charged surface: 256.438  Volume: 376.125
  Hydrophobic surface: 554.873  Hydrophilic surface: 143.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.