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ENAMINE-ZINC06550252

MMsINC code: MMs01671017

Type: Neutral
Formula: C22H17N4+
SMILES:   [nH+]1c2c([nH]c1-c1cn(nc1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C22H16N4/c1-3-9-16(10-4-1)21-18(15-26(25-21)17-11-5-2-6-12-17)22-23-19-13-7-8-14-20(19)24-22/h1-15H,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.406 g/mol  logS: -7.01494  SlogP: 4.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364893  Sterimol/B1: 2.38422  Sterimol/B2: 3.30957  Sterimol/B3: 3.40839
  Sterimol/B4: 10.1819  Sterimol/L: 17.1958 
 
 Surface and Volume Properties
  Accessible surface: 606.249  Positive charged surface: 335.478  Negative charged surface: 270.772  Volume: 334.75
  Hydrophobic surface: 533.897  Hydrophilic surface: 72.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0

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Ions/Tautomers related molecules


MMs01671018
ENAMINE-ZINC06550252