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IBS-ZINC04844484

 MMsINC code: MMs01901323
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C(C[NH+]1CC(CCC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-6-5-9-19(10-12)11-16(20)17-13(2)18-15-8-4-3-7-14(15)17/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.1225  SlogP: 1.97382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622464  Sterimol/B1: 2.05456  Sterimol/B2: 2.84612  Sterimol/B3: 4.24028
  Sterimol/B4: 8.53631  Sterimol/L: 15.4321 
 
 Surface and Volume Properties
  Accessible surface: 528.728  Positive charged surface: 367.272  Negative charged surface: 156.305  Volume: 291
  Hydrophobic surface: 447.249  Hydrophilic surface: 81.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01901322
IBS-ZINC04844484