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ENAMINE-ZINC01386324

 MMsINC code: MMs01239779
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C1C2=C(Nc3n[nH]c(c3C2c2ccc(cc2)C)C)CC(C1)(C)C
InChI:   InChI=1/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -4.59948  SlogP: 4.22714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191931  Sterimol/B1: 2.38396  Sterimol/B2: 2.99455  Sterimol/B3: 5.00312
  Sterimol/B4: 9.48573  Sterimol/L: 12.964 
 
 Surface and Volume Properties
  Accessible surface: 544.273  Positive charged surface: 355.914  Negative charged surface: 188.359  Volume: 323.375
  Hydrophobic surface: 391.208  Hydrophilic surface: 153.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.