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ASINEX-ZINC03162992

 MMsINC code: MMs00287497
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CCC[NH3+])cc1
InChI:   InChI=1/C13H18N2O/c1-9-11(4-3-7-14)12-8-10(16-2)5-6-13(12)15-9/h5-6,8,15H,3-4,7,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.94232  SlogP: 1.65939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613772  Sterimol/B1: 2.408  Sterimol/B2: 2.91517  Sterimol/B3: 3.14394
  Sterimol/B4: 7.97083  Sterimol/L: 12.7523 
 
 Surface and Volume Properties
  Accessible surface: 478.167  Positive charged surface: 373.461  Negative charged surface: 100.278  Volume: 237.875
  Hydrophobic surface: 358.447  Hydrophilic surface: 119.72
 
 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:


MMs00287496
ASINEX-ZINC03162992