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PUBCHEM-ZINC02009555

 MMsINC code: MMs02848362
Type: Ionized
Formula: C12H17N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC([NH3+])C)cc1
InChI:   InChI=1/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.75437  SlogP: 1.34937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756138  Sterimol/B1: 2.98013  Sterimol/B2: 3.09083  Sterimol/B3: 3.55222
  Sterimol/B4: 6.37284  Sterimol/L: 12.7648 
 
 Surface and Volume Properties
  Accessible surface: 436.781  Positive charged surface: 331.08  Negative charged surface: 102.776  Volume: 217.625
  Hydrophobic surface: 313.08  Hydrophilic surface: 123.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02848361
PUBCHEM-ZINC02009555