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CHEMBRIDGE-ZINC02285354

MMsINC code: MMs00706138

Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c(n(CCc3ccccc3)c1CCCC)cccc2
InChI:   InChI=1/C19H22N2/c1-2-3-13-19-20-17-11-7-8-12-18(17)21(19)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -4.72807  SlogP: 4.30704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625623  Sterimol/B1: 2.29243  Sterimol/B2: 2.35396  Sterimol/B3: 4.12971
  Sterimol/B4: 10.5638  Sterimol/L: 14.6176 
 
 Surface and Volume Properties
  Accessible surface: 559.485  Positive charged surface: 363.104  Negative charged surface: 196.381  Volume: 308.875
  Hydrophobic surface: 489.591  Hydrophilic surface: 69.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1

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Ions/Tautomers related molecules


MMs00706139
CHEMBRIDGE-ZINC02285354