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SIAL-ZINC04787551

 MMsINC code: MMs03925215
Type: Neutral
Formula: C19H17N3O
SMILES:   O1C2=CC(=N)c3c(C2=Nc2cc(C)c(N(C)C)cc12)cccc3
InChI:   InChI=1/C19H17N3O/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15/h4-10,20H,1-3H3/b20-14+

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Potential Energy
Epot(MMFF94)=130.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -5.44161  SlogP: 3.83959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300662  Sterimol/B1: 2.36362  Sterimol/B2: 3.55618  Sterimol/B3: 3.59232
  Sterimol/B4: 7.6467  Sterimol/L: 15.8699 
 
 Surface and Volume Properties
  Accessible surface: 541.914  Positive charged surface: 372.532  Negative charged surface: 169.382  Volume: 299.75
  Hydrophobic surface: 475.817  Hydrophilic surface: 66.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.