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CHEMDIV-ZINC06839330

 MMsINC code: MMs01045291
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CCC)c1ccccc1C
InChI:   InChI=1/C20H22N2O2/c1-4-11-22(18-8-6-5-7-15(18)3)20(23)13-17-16-12-14(2)9-10-19(16)24-21-17/h5-10,12H,4,11,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=95.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.11967  SlogP: 4.43031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164794  Sterimol/B1: 2.22175  Sterimol/B2: 2.47142  Sterimol/B3: 5.95123
  Sterimol/B4: 8.91549  Sterimol/L: 14.4326 
 
 Surface and Volume Properties
  Accessible surface: 589.313  Positive charged surface: 341.917  Negative charged surface: 244.209  Volume: 329.375
  Hydrophobic surface: 524.512  Hydrophilic surface: 64.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.