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PUBCHEM-ZINC00239465

 MMsINC code: MMs02644213
Type: Ionized
Formula: C16H20NO+
SMILES:   OC1CC[NH+](CC1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO/c18-16-7-9-17(10-8-16)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11,16,18H,7-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.45966  SlogP: 1.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111974  Sterimol/B1: 2.87997  Sterimol/B2: 3.46214  Sterimol/B3: 4.4821
  Sterimol/B4: 4.5069  Sterimol/L: 14.7508 
 
 Surface and Volume Properties
  Accessible surface: 478.846  Positive charged surface: 327.019  Negative charged surface: 142.98  Volume: 256.125
  Hydrophobic surface: 411.237  Hydrophilic surface: 67.609
 
 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:


MMs02644212
PUBCHEM-ZINC00239465