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NCID-ZINC01852037

 MMsINC code: MMs02371694
Type: Neutral
Formula: C13H17N2O+
SMILES:   O(C)c1ccc(cc1)-c1[n+](n(C)c(c1)C)C
InChI:   InChI=1/C13H17N2O/c1-10-9-13(15(3)14(10)2)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=101.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.292 g/mol  logS: -2.3435  SlogP: 2.55202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234113  Sterimol/B1: 2.39069  Sterimol/B2: 2.61953  Sterimol/B3: 2.89312
  Sterimol/B4: 5.87623  Sterimol/L: 14.5922 
 
 Surface and Volume Properties
  Accessible surface: 449.486  Positive charged surface: 340.742  Negative charged surface: 108.743  Volume: 230.25
  Hydrophobic surface: 407.252  Hydrophilic surface: 42.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.