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PUBCHEM-ZINC03777867

 MMsINC code: MMs03075772
Type: Neutral
Formula: C20H20N2O2
SMILES:   O(C(=O)C(C)c1cc(ccc1)C(n1ccnc1)c1ccccc1)C
InChI:   InChI=1/C20H20N2O2/c1-15(20(23)24-2)17-9-6-10-18(13-17)19(22-12-11-21-14-22)16-7-4-3-5-8-16/h3-15,19H,1-2H3/t15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=123.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.06388  SlogP: 3.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217473  Sterimol/B1: 2.50431  Sterimol/B2: 4.03285  Sterimol/B3: 5.58019
  Sterimol/B4: 8.67803  Sterimol/L: 15.0397 
 
 Surface and Volume Properties
  Accessible surface: 584.841  Positive charged surface: 388.477  Negative charged surface: 196.364  Volume: 321.5
  Hydrophobic surface: 499.376  Hydrophilic surface: 85.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.