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ASINEX-ZINC01353934

 MMsINC code: MMs00243568
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C1Nc2n(nc(c2C=C1CNc1ccc(cc1)C(C)C)C)-c1ccccc1
InChI:   InChI=1/C23H24N4O/c1-15(2)17-9-11-19(12-10-17)24-14-18-13-21-16(3)26-27(22(21)25-23(18)28)20-7-5-4-6-8-20/h4-13,15,24H,14H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=105.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -6.0985  SlogP: 4.75172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363771  Sterimol/B1: 2.00779  Sterimol/B2: 3.04348  Sterimol/B3: 4.24303
  Sterimol/B4: 8.75947  Sterimol/L: 20.5093 
 
 Surface and Volume Properties
  Accessible surface: 672.79  Positive charged surface: 397.907  Negative charged surface: 274.884  Volume: 374.75
  Hydrophobic surface: 551.465  Hydrophilic surface: 121.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.