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OAKWOOD-ZINC04243574

 MMsINC code: MMs02548758
Type: Neutral
Formula: C25H22N2O2
SMILES:   OC(=O)CCc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N2O2/c28-24(29)17-16-23-26-18-19-27(23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H,28,29)

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Potential Energy
Epot(MMFF94)=153.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -4.93142  SlogP: 5.05197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455747  Sterimol/B1: 3.85916  Sterimol/B2: 4.59746  Sterimol/B3: 6.57783
  Sterimol/B4: 7.98836  Sterimol/L: 14.2218 
 
 Surface and Volume Properties
  Accessible surface: 588.971  Positive charged surface: 364.45  Negative charged surface: 224.521  Volume: 373.875
  Hydrophobic surface: 484.926  Hydrophilic surface: 104.045
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02548759
OAKWOOD-ZINC04243574