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ASINEX-ZINC00863338

 MMsINC code: MMs00198383
Type: Neutral
Formula: C24H28N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c2c1CC(CC2)C(CC)(C)C
InChI:   InChI=1/C24H28N4O2/c1-4-24(2,3)16-10-11-20-18(13-16)22(27-26-20)23(30)28-25-14-19-17-8-6-5-7-15(17)9-12-21(19)29/h5-9,12,14,16,29H,4,10-11,13H2,1-3H3,(H,26,27)(H,28,30)/b25-14+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=152.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -7.30795  SlogP: 4.57344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169567  Sterimol/B1: 3.22575  Sterimol/B2: 3.39614  Sterimol/B3: 3.65427
  Sterimol/B4: 7.75527  Sterimol/L: 21.5101 
 
 Surface and Volume Properties
  Accessible surface: 684.97  Positive charged surface: 452.098  Negative charged surface: 223.848  Volume: 399.375
  Hydrophobic surface: 460.537  Hydrophilic surface: 224.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.