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CHEMDIV-ZINC03582138

 MMsINC code: MMs00910823
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1
InChI:   InChI=1/C20H22N4O2/c1-20(2,3)18-13-21-23-24(18)16-9-7-15(8-10-16)22-19(25)14-5-11-17(26-4)12-6-14/h5-13H,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=135.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.99812  SlogP: 3.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507307  Sterimol/B1: 2.16631  Sterimol/B2: 3.73168  Sterimol/B3: 4.82773
  Sterimol/B4: 5.67622  Sterimol/L: 19.3321 
 
 Surface and Volume Properties
  Accessible surface: 607.958  Positive charged surface: 379.097  Negative charged surface: 228.861  Volume: 343.125
  Hydrophobic surface: 465.365  Hydrophilic surface: 142.593
 
 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.