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PUBCHEM-ZINC03715977

MMsINC code: MMs03055277

Type: Neutral
Formula: C20H23N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1-c1[nH]nc(N)c1)C(CC)C
InChI:   InChI=1/C20H23N3O/c1-3-14(2)16-9-10-19(24-13-15-7-5-4-6-8-15)17(11-16)18-12-20(21)23-22-18/h4-12,14H,3,13H2,1-2H3,(H3,21,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -6.0861  SlogP: 5.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765845  Sterimol/B1: 2.86423  Sterimol/B2: 3.25652  Sterimol/B3: 4.87464
  Sterimol/B4: 8.23594  Sterimol/L: 17.1185 
 
 Surface and Volume Properties
  Accessible surface: 619.977  Positive charged surface: 398.838  Negative charged surface: 221.139  Volume: 331.875
  Hydrophobic surface: 444.638  Hydrophilic surface: 175.339
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.