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PUBCHEM-ZINC02019382

 MMsINC code: MMs02855011
Type: Ionized
Formula: C14H21N2O+
SMILES:   Oc1cc2c([nH]cc2CC[NH+](CC)CC)cc1
InChI:   InChI=1/C14H20N2O/c1-3-16(4-2)8-7-11-10-15-14-6-5-12(17)9-13(11)14/h5-6,9-10,15,17H,3-4,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.87578  SlogP: 1.34067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673449  Sterimol/B1: 2.2661  Sterimol/B2: 2.96068  Sterimol/B3: 4.0127
  Sterimol/B4: 7.37971  Sterimol/L: 13.9927 
 
 Surface and Volume Properties
  Accessible surface: 489.44  Positive charged surface: 342.777  Negative charged surface: 142.576  Volume: 253.625
  Hydrophobic surface: 338.547  Hydrophilic surface: 150.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02855010
PUBCHEM-ZINC02019382