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PUBCHEM-ZINC06019200

 MMsINC code: MMs03494663
Type: Ionized
Formula: C12H15N2O+
SMILES:   O(C)c1c2c3CC[NH2+]Cc3[nH]c2ccc1
InChI:   InChI=1/C12H14N2O/c1-15-11-4-2-3-9-12(11)8-5-6-13-7-10(8)14-9/h2-4,13-14H,5-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.265 g/mol  logS: -1.77806  SlogP: 1.06237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403792  Sterimol/B1: 2.56396  Sterimol/B2: 2.61046  Sterimol/B3: 2.9828
  Sterimol/B4: 7.43253  Sterimol/L: 11.3421 
 
 Surface and Volume Properties
  Accessible surface: 417.25  Positive charged surface: 337.198  Negative charged surface: 74.0754  Volume: 206.75
  Hydrophobic surface: 332.532  Hydrophilic surface: 84.718
 
 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:


MMs03494662
PUBCHEM-ZINC06019200