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IFLAB-ZINC03911863

 MMsINC code: MMs02006902
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1ccccc1C)ccc(C)c2C
InChI:   InChI=1/C21H22N2O2/c1-13-8-9-16-12-17(20(24)23-19(16)15(13)3)10-11-22-21(25)18-7-5-4-6-14(18)2/h4-9,12H,10-11H2,1-3H3,(H,22,25)(H,23,24)

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Potential Energy
Epot(MMFF94)=90.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.00654  SlogP: 3.83813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050807  Sterimol/B1: 2.18661  Sterimol/B2: 2.51243  Sterimol/B3: 5.51771
  Sterimol/B4: 6.00927  Sterimol/L: 19.6016 
 
 Surface and Volume Properties
  Accessible surface: 610.21  Positive charged surface: 370.931  Negative charged surface: 234.669  Volume: 337.25
  Hydrophobic surface: 517.234  Hydrophilic surface: 92.976
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.