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CHEMDIV-ZINC06752909

 MMsINC code: MMs01016090
Type: Neutral
Formula: C20H19N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccccc1
InChI:   InChI=1/C20H19N3O2/c1-2-12-23-19(13-8-4-3-5-9-13)16-17(21-22-18(16)20(23)25)14-10-6-7-11-15(14)24/h3-11,19,24H,2,12H2,1H3,(H,21,22)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=112.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.46649  SlogP: 3.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113301  Sterimol/B1: 3.05057  Sterimol/B2: 4.78856  Sterimol/B3: 5.16639
  Sterimol/B4: 5.88791  Sterimol/L: 15.0671 
 
 Surface and Volume Properties
  Accessible surface: 548.083  Positive charged surface: 341.677  Negative charged surface: 206.406  Volume: 321.625
  Hydrophobic surface: 380.301  Hydrophilic surface: 167.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.