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PUBCHEM-ZINC03649998

 MMsINC code: MMs03033689
Type: Ionized
Formula: C14H19N2O+
SMILES:   Oc1cc2c3CC([NH+](C)C)CCc3[nH]c2cc1
InChI:   InChI=1/C14H18N2O/c1-16(2)9-3-5-13-11(7-9)12-8-10(17)4-6-14(12)15-13/h4,6,8-9,15,17H,3,5,7H2,1-2H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -1.75992  SlogP: 0.87524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346192  Sterimol/B1: 2.74264  Sterimol/B2: 3.07743  Sterimol/B3: 4.40266
  Sterimol/B4: 4.72598  Sterimol/L: 14.1127 
 
 Surface and Volume Properties
  Accessible surface: 455.508  Positive charged surface: 356.133  Negative charged surface: 94.2312  Volume: 242.125
  Hydrophobic surface: 329.174  Hydrophilic surface: 126.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03033688
PUBCHEM-ZINC03649998