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PUBCHEM-ZINC05782233

 MMsINC code: MMs03383844
Type: Neutral
Formula: C21H20N4O
SMILES:   Oc1ccc(cc1N=Nc1cc(C)c(N=Nc2cc(ccc2)C)cc1)C
InChI:   InChI=1/C21H20N4O/c1-14-5-4-6-17(11-14)22-24-19-9-8-18(13-16(19)3)23-25-20-12-15(2)7-10-21(20)26/h4-13,26H,1-3H3/b24-22+,25-23+

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Potential Energy
Epot(MMFF94)=100.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.91684  SlogP: 7.14826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00391316  Sterimol/B1: 2.4884  Sterimol/B2: 2.50763  Sterimol/B3: 2.73413
  Sterimol/B4: 7.76349  Sterimol/L: 20.4144 
 
 Surface and Volume Properties
  Accessible surface: 661.33  Positive charged surface: 380.878  Negative charged surface: 280.452  Volume: 347.375
  Hydrophobic surface: 616.389  Hydrophilic surface: 44.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.