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PUBCHEM-ZINC03095064

 MMsINC code: MMs02992735
Type: Neutral
Formula: C19H34NO2+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[N+](COC)(C)C)C(C)(C)C
InChI:   InChI=1/C19H33NO2/c1-18(2,3)15-10-14(12-20(7,8)13-22-9)11-16(17(15)21)19(4,5)6/h10-11H,12-13H2,1-9H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.486 g/mol  logS: -4.0244  SlogP: 4.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11393  Sterimol/B1: 2.43197  Sterimol/B2: 3.15571  Sterimol/B3: 3.90017
  Sterimol/B4: 9.76495  Sterimol/L: 14.1056 
 
 Surface and Volume Properties
  Accessible surface: 567.758  Positive charged surface: 455.35  Negative charged surface: 112.407  Volume: 342.875
  Hydrophobic surface: 426.494  Hydrophilic surface: 141.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.