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PUBCHEM-ZINC02844535

 MMsINC code: MMs02936221
Type: Ionized
Formula: C15H18NO+
SMILES:   O(CC[NH2+]C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H17NO/c1-16-11-12-17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.60419  SlogP: 1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409101  Sterimol/B1: 2.49468  Sterimol/B2: 2.98196  Sterimol/B3: 3.95651
  Sterimol/B4: 4.18543  Sterimol/L: 17.148 
 
 Surface and Volume Properties
  Accessible surface: 508.624  Positive charged surface: 357.326  Negative charged surface: 146.05  Volume: 250.75
  Hydrophobic surface: 445.621  Hydrophilic surface: 63.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02936220
PUBCHEM-ZINC02844535