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IBS-ZINC05244410

 MMsINC code: MMs01933535
Type: Neutral
Formula: C26H30N4
SMILES:   n12nc(C)c(c1N=C(C=C2Nc1ccc(cc1)C(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C26H30N4/c1-17(2)19-12-14-21(15-13-19)27-23-16-22(26(4,5)6)28-25-24(18(3)29-30(23)25)20-10-8-7-9-11-20/h7-17,27H,1-6H3

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Potential Energy
Epot(MMFF94)=144.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.554 g/mol  logS: -7.7056  SlogP: 7.02462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997375  Sterimol/B1: 2.2277  Sterimol/B2: 2.83328  Sterimol/B3: 5.38284
  Sterimol/B4: 10.0006  Sterimol/L: 16.8538 
 
 Surface and Volume Properties
  Accessible surface: 719.408  Positive charged surface: 472.563  Negative charged surface: 246.845  Volume: 421.25
  Hydrophobic surface: 603.518  Hydrophilic surface: 115.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.