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PUBCHEM-ZINC02568243

 MMsINC code: MMs02902309
Type: Neutral
Formula: C14H16N2O
SMILES:   O(C)c1cc2c([nH]cc2C=2CCNCC=2)cc1
InChI:   InChI=1/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -2.01183  SlogP: 2.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778005  Sterimol/B1: 2.51609  Sterimol/B2: 3.18657  Sterimol/B3: 3.73053
  Sterimol/B4: 7.07935  Sterimol/L: 12.8206 
 
 Surface and Volume Properties
  Accessible surface: 464.354  Positive charged surface: 349.738  Negative charged surface: 110.182  Volume: 231.375
  Hydrophobic surface: 356.455  Hydrophilic surface: 107.899
 
 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


MMs02902310
PUBCHEM-ZINC02568243