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IBS-ZINC02129164

 MMsINC code: MMs01792234
Type: Ionized
Formula: C14H19N2O2+
SMILES:   O(C(=O)c1c2c([nH]c1CCC[NH2+]C)cccc2)C
InChI:   InChI=1/C14H18N2O2/c1-15-9-5-8-12-13(14(17)18-2)10-6-3-4-7-11(10)16-12/h3-4,6-7,15-16H,5,8-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -2.18878  SlogP: 1.08027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571144  Sterimol/B1: 2.43812  Sterimol/B2: 3.72186  Sterimol/B3: 3.79858
  Sterimol/B4: 6.54895  Sterimol/L: 14.966 
 
 Surface and Volume Properties
  Accessible surface: 497.985  Positive charged surface: 383.647  Negative charged surface: 109.266  Volume: 255.25
  Hydrophobic surface: 382.427  Hydrophilic surface: 115.558
 
 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:


MMs01792233
IBS-ZINC02129164