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NCID-ZINC05648282

 MMsINC code: MMs02482852
Type: Neutral
Formula: C19H23N4+
SMILES:   [NH2+]=C(NC)N\N=C(/CCC)\c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C19H22N4/c1-3-6-18(22-23-19(20)21-2)14-9-10-17-15(12-14)11-13-7-4-5-8-16(13)17/h4-5,7-10,12H,3,6,11H2,1-2H3,(H3,20,21,23)/p+1/b22-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -5.70825  SlogP: 1.68607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212881  Sterimol/B1: 2.72037  Sterimol/B2: 3.10659  Sterimol/B3: 3.54039
  Sterimol/B4: 7.76017  Sterimol/L: 17.9965 
 
 Surface and Volume Properties
  Accessible surface: 609.334  Positive charged surface: 427.079  Negative charged surface: 171.571  Volume: 325
  Hydrophobic surface: 490.237  Hydrophilic surface: 119.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02482853
NCID-ZINC05648282