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ASINEX-ZINC01330961

 MMsINC code: MMs00237492
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1ccccc1-n1ncc2c1N=CN(CC(=O)NCCc1ccccc1)C2=O
InChI:   InChI=1/C21H18ClN5O2/c22-17-8-4-5-9-18(17)27-20-16(12-25-27)21(29)26(14-24-20)13-19(28)23-11-10-15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2,(H,23,28)

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Potential Energy
Epot(MMFF94)=93.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -5.18314  SlogP: 3.00017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450339  Sterimol/B1: 2.77818  Sterimol/B2: 3.61338  Sterimol/B3: 5.21525
  Sterimol/B4: 6.39145  Sterimol/L: 20.7904 
 
 Surface and Volume Properties
  Accessible surface: 684.783  Positive charged surface: 389.562  Negative charged surface: 295.22  Volume: 371.625
  Hydrophobic surface: 564.087  Hydrophilic surface: 120.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.