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ENAMINE-ZINC06948922

MMsINC code: MMs01716735

Type: Neutral
Formula: C20H25N6+
SMILES:   [NH+](Cc1ccc(cc1)C)(CC=1NC(=N/C(/N=1)=N\c1ccccc1C)N)C
InChI:   InChI=1/C20H24N6/c1-14-8-10-16(11-9-14)12-26(3)13-18-23-19(21)25-20(24-18)22-17-7-5-4-6-15(17)2/h4-11H,12-13H2,1-3H3,(H3,21,22,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.43208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -5.0737  SlogP: 1.58864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120255  Sterimol/B1: 3.98407  Sterimol/B2: 4.08781  Sterimol/B3: 5.14674
  Sterimol/B4: 5.18117  Sterimol/L: 16.5229 
 
 Surface and Volume Properties
  Accessible surface: 597.272  Positive charged surface: 432.203  Negative charged surface: 165.069  Volume: 360.625
  Hydrophobic surface: 437.433  Hydrophilic surface: 159.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01716736
ENAMINE-ZINC06948922