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IBS-ZINC02099716

 MMsINC code: MMs01784673
Type: Ionized
Formula: C13H17N2O+
SMILES:   O(CC=C)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C13H16N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h2-4,8-9,15H,1,5-7,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.292 g/mol  logS: -1.92339  SlogP: 1.51707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040307  Sterimol/B1: 2.26763  Sterimol/B2: 2.74672  Sterimol/B3: 3.37739
  Sterimol/B4: 6.91838  Sterimol/L: 14.1045 
 
 Surface and Volume Properties
  Accessible surface: 476.97  Positive charged surface: 340.418  Negative charged surface: 131.825  Volume: 232
  Hydrophobic surface: 287.04  Hydrophilic surface: 189.93
 
 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:


MMs01784672
IBS-ZINC02099716