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ENAMINE-ZINC03420520

 MMsINC code: MMs01431657
Type: Neutral
Formula: C17H19N3O2
SMILES:   Oc1ccc(cc1)C(=O)N\N=C\c1cc(n(c1C)C1CC1)C
InChI:   InChI=1/C17H19N3O2/c1-11-9-14(12(2)20(11)15-5-6-15)10-18-19-17(22)13-3-7-16(21)8-4-13/h3-4,7-10,15,21H,5-6H2,1-2H3,(H,19,22)/b18-10+

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Potential Energy
Epot(MMFF94)=90.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.69259  SlogP: 3.00484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134104  Sterimol/B1: 2.55575  Sterimol/B2: 2.77487  Sterimol/B3: 3.24409
  Sterimol/B4: 6.69156  Sterimol/L: 18.2995 
 
 Surface and Volume Properties
  Accessible surface: 568.822  Positive charged surface: 356.736  Negative charged surface: 212.086  Volume: 298.625
  Hydrophobic surface: 409.699  Hydrophilic surface: 159.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.