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CHEMBRIDGE-ZINC04562134

 MMsINC code: MMs00771760
Type: Neutral
Formula: C19H21N3O
SMILES:   OC(CN1c2c(N(CC=C)C1=N)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15/h3-11,18,20,23H,1,12-13H2,2H3/b20-19-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.13084  SlogP: 3.57129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334805  Sterimol/B1: 2.70949  Sterimol/B2: 3.87869  Sterimol/B3: 4.76476
  Sterimol/B4: 6.35283  Sterimol/L: 16.405 
 
 Surface and Volume Properties
  Accessible surface: 573.585  Positive charged surface: 339.258  Negative charged surface: 234.327  Volume: 318.25
  Hydrophobic surface: 449.005  Hydrophilic surface: 124.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.