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PUBCHEM-ZINC05499951

 MMsINC code: MMs03287975
Type: Ionized
Formula: C14H19N2O+
SMILES:   OC(CC)C[NH2+]Cc1cc2c(nccc2)cc1
InChI:   InChI=1/C14H18N2O/c1-2-13(17)10-15-9-11-5-6-14-12(8-11)4-3-7-16-14/h3-8,13,15,17H,2,9-10H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.01597  SlogP: 1.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573369  Sterimol/B1: 2.48669  Sterimol/B2: 3.06616  Sterimol/B3: 4.11124
  Sterimol/B4: 5.63152  Sterimol/L: 16.2141 
 
 Surface and Volume Properties
  Accessible surface: 493.234  Positive charged surface: 352.626  Negative charged surface: 135.326  Volume: 245.875
  Hydrophobic surface: 392.515  Hydrophilic surface: 100.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03287974
PUBCHEM-ZINC05499951