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PUBCHEM-ZINC00186219

 MMsINC code: MMs02637573
Type: Neutral
Formula: C11H18N2O
SMILES:   [O-]c1c(cc([nH+]c1CC)C)CN(C)C
InChI:   InChI=1/C11H18N2O/c1-5-10-11(14)9(7-13(3)4)6-8(2)12-10/h6,14H,5,7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.278 g/mol  logS: -0.70085  SlogP: 1.84329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100314  Sterimol/B1: 2.34884  Sterimol/B2: 2.61939  Sterimol/B3: 3.75609
  Sterimol/B4: 7.20029  Sterimol/L: 11.7542 
 
 Surface and Volume Properties
  Accessible surface: 430.836  Positive charged surface: 335.958  Negative charged surface: 94.8781  Volume: 208.875
  Hydrophobic surface: 356.009  Hydrophilic surface: 74.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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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Ions/Tautomers related molecules


MMs02637574
PUBCHEM-ZINC00186219