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PUBCHEM-ZINC00418161

 MMsINC code: MMs02679991
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)CCn1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C12H14N2O2/c1-8-5-10-11(6-9(8)2)14(7-13-10)4-3-12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.52419  SlogP: 2.39424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535429  Sterimol/B1: 2.59375  Sterimol/B2: 3.27597  Sterimol/B3: 4.29739
  Sterimol/B4: 4.6468  Sterimol/L: 13.3562 
 
 Surface and Volume Properties
  Accessible surface: 438.425  Positive charged surface: 278.721  Negative charged surface: 159.705  Volume: 214.125
  Hydrophobic surface: 310.1  Hydrophilic surface: 128.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02679992
PUBCHEM-ZINC00418161