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ENAMINE-ZINC03016412

 MMsINC code: MMs01289021
Type: Neutral
Formula: C25H21NO2
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(C)C)\C1=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H21NO2/c1-17(2)19-10-8-18(9-11-19)16-23-25(27)28-24(26-23)22-14-12-21(13-15-22)20-6-4-3-5-7-20/h3-17H,1-2H3/b23-16+

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Potential Energy
Epot(MMFF94)=125.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.448 g/mol  logS: -8.98775  SlogP: 5.8215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142616  Sterimol/B1: 2.20978  Sterimol/B2: 2.51538  Sterimol/B3: 4.12548
  Sterimol/B4: 5.98218  Sterimol/L: 22.5079 
 
 Surface and Volume Properties
  Accessible surface: 658.641  Positive charged surface: 369.372  Negative charged surface: 279.056  Volume: 372.125
  Hydrophobic surface: 554.551  Hydrophilic surface: 104.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.