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CHEMBRIDGE-ZINC02932821

 MMsINC code: MMs00742335
Type: Ionized
Formula: C15H24NO2+
SMILES:   O1CC[NH+](CC1)CCCOc1ccccc1CC
InChI:   InChI=1/C15H23NO2/c1-2-14-6-3-4-7-15(14)18-11-5-8-16-9-12-17-13-10-16/h3-4,6-7H,2,5,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.4777  SlogP: 0.93297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510428  Sterimol/B1: 2.09508  Sterimol/B2: 2.56086  Sterimol/B3: 4.39093
  Sterimol/B4: 7.37519  Sterimol/L: 16.0855 
 
 Surface and Volume Properties
  Accessible surface: 535.468  Positive charged surface: 420.278  Negative charged surface: 115.19  Volume: 273.375
  Hydrophobic surface: 474.436  Hydrophilic surface: 61.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00742334
CHEMBRIDGE-ZINC02932821