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PUBCHEM-ZINC05886510

 MMsINC code: MMs03429237
Type: Neutral
Formula: C19H20N2O
SMILES:   O=C1NC(C)=C(CC)C(Cc2c3c(ccc2)cccc3)=C1N
InChI:   InChI=1/C19H20N2O/c1-3-15-12(2)21-19(22)18(20)17(15)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11,20H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=104.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -5.00242  SlogP: 3.40887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20909  Sterimol/B1: 2.4354  Sterimol/B2: 3.50026  Sterimol/B3: 4.74831
  Sterimol/B4: 7.58932  Sterimol/L: 14.3224 
 
 Surface and Volume Properties
  Accessible surface: 518.071  Positive charged surface: 305.3  Negative charged surface: 204.582  Volume: 298.375
  Hydrophobic surface: 382.472  Hydrophilic surface: 135.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.