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PUBCHEM-ZINC03698490

 MMsINC code: MMs03047584
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(CC)c1cc2c([nH]cc2CCC[NH3+])cc1
InChI:   InChI=1/C13H18N2O/c1-2-16-11-5-6-13-12(8-11)10(9-15-13)4-3-7-14/h5-6,8-9,15H,2-4,7,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.95614  SlogP: 1.74107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521771  Sterimol/B1: 2.214  Sterimol/B2: 3.03538  Sterimol/B3: 3.06085
  Sterimol/B4: 8.06596  Sterimol/L: 13.6212 
 
 Surface and Volume Properties
  Accessible surface: 486.255  Positive charged surface: 372.578  Negative charged surface: 108.829  Volume: 234.75
  Hydrophobic surface: 330.662  Hydrophilic surface: 155.593
 
 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:


MMs03047583
PUBCHEM-ZINC03698490