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PUBCHEM-ZINC00292258

 MMsINC code: MMs02650975
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1C)Cc1ccccc1C
InChI:   InChI=1/C19H24N2/c1-16-7-3-5-9-18(16)15-20-11-13-21(14-12-20)19-10-6-4-8-17(19)2/h3-10H,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.73692  SlogP: 2.47494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822853  Sterimol/B1: 2.08109  Sterimol/B2: 3.35372  Sterimol/B3: 3.66035
  Sterimol/B4: 6.7422  Sterimol/L: 16.3514 
 
 Surface and Volume Properties
  Accessible surface: 548.083  Positive charged surface: 370.591  Negative charged surface: 177.492  Volume: 314.625
  Hydrophobic surface: 521.846  Hydrophilic surface: 26.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02650974
PUBCHEM-ZINC00292258