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PUBCHEM-ZINC03748352

 MMsINC code: MMs03068839
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)CCc1ccccc1
InChI:   InChI=1/C18H16N2O2/c21-18(22)17-12-16(19-20-17)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12H,6-7H2,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=47.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.82972  SlogP: 3.56004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123806  Sterimol/B1: 2.57086  Sterimol/B2: 2.93475  Sterimol/B3: 3.60362
  Sterimol/B4: 4.18159  Sterimol/L: 19.8638 
 
 Surface and Volume Properties
  Accessible surface: 560.898  Positive charged surface: 305.565  Negative charged surface: 255.333  Volume: 286.5
  Hydrophobic surface: 392.649  Hydrophilic surface: 168.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03068840
PUBCHEM-ZINC03748352