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TOSLAB-ZINC04740317

 MMsINC code: MMs03949002
Type: Neutral
Formula: C21H20N2O2
SMILES:   Oc1ccc(\N=C/2\c3cc(cc4c3N(C\2=O)C(C=C4C)(C)C)C)cc1
InChI:   InChI=1/C21H20N2O2/c1-12-9-16-13(2)11-21(3,4)23-19(16)17(10-12)18(20(23)25)22-14-5-7-15(24)8-6-14/h5-11,24H,1-4H3/b22-18+

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Potential Energy
Epot(MMFF94)=106.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -5.57837  SlogP: 4.36352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801372  Sterimol/B1: 2.2902  Sterimol/B2: 3.32512  Sterimol/B3: 3.90648
  Sterimol/B4: 8.55584  Sterimol/L: 14.8508 
 
 Surface and Volume Properties
  Accessible surface: 564.98  Positive charged surface: 349.861  Negative charged surface: 215.119  Volume: 327.25
  Hydrophobic surface: 422.852  Hydrophilic surface: 142.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.