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MAYBRIDGE-ZINC00136559

 MMsINC code: MMs02138428
Type: Ionized
Formula: C13H19N2O+
SMILES:   O\N=C(\C[NH+]1CCCCC1)/c1ccccc1
InChI:   InChI=1/C13H18N2O/c16-14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h1,3-4,7-8,16H,2,5-6,9-11H2/p+1/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -2.13266  SlogP: 0.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141257  Sterimol/B1: 2.65772  Sterimol/B2: 3.60511  Sterimol/B3: 3.65841
  Sterimol/B4: 5.27711  Sterimol/L: 13.7045 
 
 Surface and Volume Properties
  Accessible surface: 454.441  Positive charged surface: 330.177  Negative charged surface: 124.263  Volume: 233.625
  Hydrophobic surface: 383.508  Hydrophilic surface: 70.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02138427
MAYBRIDGE-ZINC00136559