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AURORAFEINCHEMIE-ZINC04812156

 MMsINC code: MMs00471190
Type: Ionized
Formula: C17H25N2O+
SMILES:   OC(C[NH+]1CC(CCC1)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H24N2O/c1-17(2)8-5-9-19(12-17)11-16(20)14-10-18-15-7-4-3-6-13(14)15/h3-4,6-7,10,16,18,20H,5,8-9,11-12H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -2.47699  SlogP: 2.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789178  Sterimol/B1: 2.94341  Sterimol/B2: 3.01869  Sterimol/B3: 4.66345
  Sterimol/B4: 5.59392  Sterimol/L: 15.8961 
 
 Surface and Volume Properties
  Accessible surface: 535.932  Positive charged surface: 383.469  Negative charged surface: 148.293  Volume: 294.375
  Hydrophobic surface: 420.831  Hydrophilic surface: 115.101
 
 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:


MMs00471189
AURORAFEINCHEMIE-ZINC04812156