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PUBCHEM-ZINC05357951

 MMsINC code: MMs03247650
Type: Neutral
Formula: C21H22N2O2
SMILES:   o1nc(c2c1cccc2)C(CC=C)C(=O)NC(C)(C)c1ccccc1
InChI:   InChI=1/C21H22N2O2/c1-4-10-17(19-16-13-8-9-14-18(16)25-23-19)20(24)22-21(2,3)15-11-6-5-7-12-15/h4-9,11-14,17H,1,10H2,2-3H3,(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.54036  SlogP: 4.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184135  Sterimol/B1: 1.9763  Sterimol/B2: 5.7068  Sterimol/B3: 6.22444
  Sterimol/B4: 6.24046  Sterimol/L: 14.3527 
 
 Surface and Volume Properties
  Accessible surface: 606.322  Positive charged surface: 324.449  Negative charged surface: 277.799  Volume: 338.5
  Hydrophobic surface: 497.199  Hydrophilic surface: 109.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.