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PUBCHEM-ZINC05933245

 MMsINC code: MMs03451165
Type: Neutral
Formula: C16H18N2O2
SMILES:   OC(=O)C(Cc1ccc(N)cc1)Cc1ccc(N)cc1
InChI:   InChI=1/C16H18N2O2/c17-14-5-1-11(2-6-14)9-13(16(19)20)10-12-3-7-15(18)8-4-12/h1-8,13H,9-10,17-18H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.44336  SlogP: 2.33694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111373  Sterimol/B1: 2.78564  Sterimol/B2: 3.38032  Sterimol/B3: 4.07372
  Sterimol/B4: 4.8323  Sterimol/L: 15.6248 
 
 Surface and Volume Properties
  Accessible surface: 501.836  Positive charged surface: 336.519  Negative charged surface: 165.316  Volume: 266.625
  Hydrophobic surface: 326.479  Hydrophilic surface: 175.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03451166
PUBCHEM-ZINC05933245