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PUBCHEM-ZINC05459598

 MMsINC code: MMs03276139
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(C(=O)CC)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C13H16N2O2/c1-2-13(16)17-10-3-4-12-11(7-10)9(5-6-14)8-15-12/h3-4,7-8,15H,2,5-6,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.95646  SlogP: 1.98447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596663  Sterimol/B1: 2.15767  Sterimol/B2: 3.71222  Sterimol/B3: 3.98678
  Sterimol/B4: 6.60543  Sterimol/L: 13.3959 
 
 Surface and Volume Properties
  Accessible surface: 482.836  Positive charged surface: 330.173  Negative charged surface: 148.17  Volume: 230.5
  Hydrophobic surface: 313.247  Hydrophilic surface: 169.589
 
 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


MMs03276140
PUBCHEM-ZINC05459598