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PUBCHEM-ZINC06019200

 MMsINC code: MMs03494662
Type: Neutral
Formula: C12H14N2O
SMILES:   O(C)c1c2c3CCNCc3[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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -1.80245  SlogP: 2.08857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333299  Sterimol/B1: 2.54141  Sterimol/B2: 2.57205  Sterimol/B3: 2.86022
  Sterimol/B4: 7.26775  Sterimol/L: 11.2202 
 
 Surface and Volume Properties
  Accessible surface: 411.941  Positive charged surface: 325.726  Negative charged surface: 80.2394  Volume: 203.125
  Hydrophobic surface: 341.01  Hydrophilic surface: 70.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03494663
PUBCHEM-ZINC06019200