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IFLAB-ZINC04148070

 MMsINC code: MMs02022378
Type: Neutral
Formula: C21H22N2O2
SMILES:   o1c(C(=O)NCCC(c2ccccc2)c2ccccc2)c(nc1C)C
InChI:   InChI=1/C21H22N2O2/c1-15-20(25-16(2)23-15)21(24)22-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-14H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=73.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.47774  SlogP: 4.24344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104439  Sterimol/B1: 3.00601  Sterimol/B2: 4.03444  Sterimol/B3: 5.77395
  Sterimol/B4: 7.03954  Sterimol/L: 16.226 
 
 Surface and Volume Properties
  Accessible surface: 638.639  Positive charged surface: 394.832  Negative charged surface: 243.806  Volume: 343.25
  Hydrophobic surface: 563.016  Hydrophilic surface: 75.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.