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IBS-ZINC04871835

 MMsINC code: MMs01904252
Type: Ionized
Formula: C18H25N2O+
SMILES:   O=C(C[NH+]1CC(CCC1)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C18H24N2O/c1-12-6-7-15-16(9-12)19-14(3)18(15)17(21)11-20-8-4-5-13(2)10-20/h6-7,9,13,19H,4-5,8,10-11H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.411 g/mol  logS: -3.59642  SlogP: 2.28224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457256  Sterimol/B1: 3.02223  Sterimol/B2: 3.31812  Sterimol/B3: 3.7129
  Sterimol/B4: 6.87605  Sterimol/L: 17.2622 
 
 Surface and Volume Properties
  Accessible surface: 559.796  Positive charged surface: 391.075  Negative charged surface: 163.177  Volume: 306.5
  Hydrophobic surface: 476.582  Hydrophilic surface: 83.214
 
 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:


MMs01904251
IBS-ZINC04871835