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CHEMBRIDGE-ZINC00509980

 MMsINC code: MMs00630561
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1cc(ccc1-c1n[nH]cc1C(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C21H22N2O2/c1-13-5-10-16(18(24)11-13)19-17(12-22-23-19)20(25)14-6-8-15(9-7-14)21(2,3)4/h5-12,24H,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=120.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -6.42046  SlogP: 4.61922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146189  Sterimol/B1: 1.9793  Sterimol/B2: 3.99667  Sterimol/B3: 4.32595
  Sterimol/B4: 10.2404  Sterimol/L: 14.3253 
 
 Surface and Volume Properties
  Accessible surface: 589.839  Positive charged surface: 361.669  Negative charged surface: 228.169  Volume: 336.625
  Hydrophobic surface: 389.663  Hydrophilic surface: 200.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.