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PUBCHEM-ZINC02002606

 MMsINC code: MMs02844395
Type: Ionized
Formula: C14H19N2O+
SMILES:   Oc1cc2c([nH]cc2CC2CC[NH2+]CC2)cc1
InChI:   InChI=1/C14H18N2O/c17-12-1-2-14-13(8-12)11(9-16-14)7-10-3-5-15-6-4-10/h1-2,8-10,15-17H,3-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -1.71912  SlogP: 1.38937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109432  Sterimol/B1: 3.44164  Sterimol/B2: 3.65455  Sterimol/B3: 3.69541
  Sterimol/B4: 5.82699  Sterimol/L: 13.2535 
 
 Surface and Volume Properties
  Accessible surface: 459.813  Positive charged surface: 349.494  Negative charged surface: 107.551  Volume: 238.5
  Hydrophobic surface: 310.557  Hydrophilic surface: 149.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02844394
PUBCHEM-ZINC02002606