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IFLAB-ZINC04483306

 MMsINC code: MMs02053750
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1nnn(c1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H22N4O2/c1-13(2)15-9-11-16(12-10-15)24-14(3)19(22-23-24)20(25)21-17-7-5-6-8-18(17)26-4/h5-13H,1-4H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=115.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.05009  SlogP: 3.96002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237519  Sterimol/B1: 2.97348  Sterimol/B2: 3.01193  Sterimol/B3: 3.75226
  Sterimol/B4: 6.84636  Sterimol/L: 19.6307 
 
 Surface and Volume Properties
  Accessible surface: 627.45  Positive charged surface: 393.354  Negative charged surface: 234.096  Volume: 346.25
  Hydrophobic surface: 504.285  Hydrophilic surface: 123.165
 
 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.