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ASINEX-ZINC00633567

 MMsINC code: MMs00143831
Type: Ionized
Formula: C26H26N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2c(nc3c2cccc3)C(=C2C=1CCC2)C#N)Cc1ccccc1
InChI:   InChI=1/C26H25N5/c27-17-22-20-9-6-10-21(20)26(31-24-12-5-4-11-23(24)28-25(22)31)30-15-13-29(14-16-30)18-19-7-2-1-3-8-19/h1-5,7-8,11-12H,6,9-10,13-16,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.529 g/mol  logS: -5.62158  SlogP: 3.34668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100211  Sterimol/B1: 2.96905  Sterimol/B2: 5.71517  Sterimol/B3: 6.44403
  Sterimol/B4: 7.27815  Sterimol/L: 17.7855 
 
 Surface and Volume Properties
  Accessible surface: 679.901  Positive charged surface: 443.381  Negative charged surface: 236.52  Volume: 414.875
  Hydrophobic surface: 557.67  Hydrophilic surface: 122.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00143829
ASINEX-ZINC00633567