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PUBCHEM-ZINC03635224

 MMsINC code: MMs03029362
Type: Ionized
Formula: C14H19N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C[NH2+]CC3(C)C
InChI:   InChI=1/C14H18N2O/c1-14(2)8-15-7-12-13(14)10-6-9(17-3)4-5-11(10)16-12/h4-6,15-16H,7-8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.1816  SlogP: 1.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791439  Sterimol/B1: 2.28606  Sterimol/B2: 2.48146  Sterimol/B3: 4.72299
  Sterimol/B4: 6.7333  Sterimol/L: 13.2502 
 
 Surface and Volume Properties
  Accessible surface: 450.837  Positive charged surface: 352.143  Negative charged surface: 94.5036  Volume: 241.75
  Hydrophobic surface: 338.121  Hydrophilic surface: 112.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03029361
PUBCHEM-ZINC03635224