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AURORAFEINCHEMIE-ZINC04785925

 MMsINC code: MMs00470981
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C(C[NH+]1CC(CCC1)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-17(2)8-5-9-19(12-17)11-16(20)14-10-18-15-7-4-3-6-13(14)15/h3-4,6-7,10,18H,5,8-9,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.01088  SlogP: 2.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073818  Sterimol/B1: 3.08202  Sterimol/B2: 3.38537  Sterimol/B3: 4.98085
  Sterimol/B4: 5.32054  Sterimol/L: 16.345 
 
 Surface and Volume Properties
  Accessible surface: 528.015  Positive charged surface: 359.882  Negative charged surface: 162.558  Volume: 288.25
  Hydrophobic surface: 417.818  Hydrophilic surface: 110.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00470980
AURORAFEINCHEMIE-ZINC04785925