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CHEMBLOCK-ZINC01235016

 MMsINC code: MMs00517780
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(CC)c1cc2c([nH]c(C)c2CC[NH3+])cc1
InChI:   InChI=1/C13H18N2O/c1-3-16-10-4-5-13-12(8-10)11(6-7-14)9(2)15-13/h4-5,8,15H,3,6-7,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -2.06776  SlogP: 1.65939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369392  Sterimol/B1: 2.62455  Sterimol/B2: 2.873  Sterimol/B3: 3.45544
  Sterimol/B4: 6.41487  Sterimol/L: 13.7625 
 
 Surface and Volume Properties
  Accessible surface: 476.308  Positive charged surface: 359.458  Negative charged surface: 112.128  Volume: 235.25
  Hydrophobic surface: 340.167  Hydrophilic surface: 136.141
 
 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:


MMs00517779
CHEMBLOCK-ZINC01235016