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ASINEX-ZINC00887732

 MMsINC code: MMs00208661
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(cc1NC(=O)c1cc(OC)cc(OC)c1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18ClN3O3/c1-28-15-9-14(10-16(12-15)29-2)22(27)26-20-11-13(7-8-17(20)23)21-24-18-5-3-4-6-19(18)25-21/h3-12H,1-2H3,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=108.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -7.29528  SlogP: 5.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149258  Sterimol/B1: 2.08387  Sterimol/B2: 2.50035  Sterimol/B3: 3.86222
  Sterimol/B4: 9.69815  Sterimol/L: 19.5103 
 
 Surface and Volume Properties
  Accessible surface: 682.935  Positive charged surface: 408.83  Negative charged surface: 274.105  Volume: 368.625
  Hydrophobic surface: 594.497  Hydrophilic surface: 88.438
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.