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ASINEX-ZINC00904196

 MMsINC code: MMs00213935
Type: Tautomer
Formula: C21H25ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H25ClN4/c1-25(2)18-11-8-15(9-12-18)20-21(23-17-6-4-3-5-7-17)26-14-16(22)10-13-19(26)24-20/h8-14,17,23H,3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.912 g/mol  logS: -5.348  SlogP: 5.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467199  Sterimol/B1: 2.7727  Sterimol/B2: 3.78152  Sterimol/B3: 5.5588
  Sterimol/B4: 6.4271  Sterimol/L: 16.8638 
 
 Surface and Volume Properties
  Accessible surface: 621.585  Positive charged surface: 418.387  Negative charged surface: 203.197  Volume: 361.75
  Hydrophobic surface: 600.068  Hydrophilic surface: 21.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00213934
ASINEX-ZINC00904196