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IFLAB-ZINC04313385

 MMsINC code: MMs02038746
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1ccccc1-n1nnc(C(=O)Nc2cc(cc(c2)C)C)c1C
InChI:   InChI=1/C19H20N4O2/c1-12-9-13(2)11-15(10-12)20-19(24)18-14(3)23(22-21-18)16-7-5-6-8-17(16)25-4/h5-11H,1-4H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=106.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.49357  SlogP: 3.45346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664393  Sterimol/B1: 2.43273  Sterimol/B2: 2.79718  Sterimol/B3: 5.28369
  Sterimol/B4: 6.08489  Sterimol/L: 18.1506 
 
 Surface and Volume Properties
  Accessible surface: 615.536  Positive charged surface: 383.812  Negative charged surface: 231.724  Volume: 328.625
  Hydrophobic surface: 530.855  Hydrophilic surface: 84.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.