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ASINEX-ZINC04861325

 MMsINC code: MMs00388014
Type: Neutral
Formula: C21H20ClN5O2
SMILES:   Clc1cc(NC(=O)NCCNc2nc3c(cc2C#N)cc(OCC)cc3)ccc1
InChI:   InChI=1/C21H20ClN5O2/c1-2-29-18-6-7-19-14(11-18)10-15(13-23)20(27-19)24-8-9-25-21(28)26-17-5-3-4-16(22)12-17/h3-7,10-12H,2,8-9H2,1H3,(H,24,27)(H2,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.877 g/mol  logS: -5.3816  SlogP: 4.39218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00748578  Sterimol/B1: 2.65518  Sterimol/B2: 3.30082  Sterimol/B3: 3.43701
  Sterimol/B4: 8.83185  Sterimol/L: 23.2748 
 
 Surface and Volume Properties
  Accessible surface: 721.955  Positive charged surface: 420.511  Negative charged surface: 296.035  Volume: 379.125
  Hydrophobic surface: 520.909  Hydrophilic surface: 201.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.