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ENAMINE-ZINC05445416

 MMsINC code: MMs01614041
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)(C)C)c1c2nc3c(nc2ccc1)cccc3
InChI:   InChI=1/C23H21N3O/c1-23(2,3)15-11-13-16(14-12-15)24-22(27)17-7-6-10-20-21(17)26-19-9-5-4-8-18(19)25-20/h4-14H,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=142.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -6.48913  SlogP: 5.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256857  Sterimol/B1: 2.04017  Sterimol/B2: 4.72119  Sterimol/B3: 4.95634
  Sterimol/B4: 7.08889  Sterimol/L: 18.2419 
 
 Surface and Volume Properties
  Accessible surface: 633.991  Positive charged surface: 381.641  Negative charged surface: 252.35  Volume: 355.875
  Hydrophobic surface: 502.14  Hydrophilic surface: 131.851
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.