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PUBCHEM-ZINC05353197

 MMsINC code: MMs03246050
Type: Neutral
Formula: C22H28N4O2
SMILES:   Oc1c(cccc1\C=N\NC(=O)c1n[nH]c2c1CC(CC2)C(C)(C)C)CC=C
InChI:   InChI=1/C22H28N4O2/c1-5-7-14-8-6-9-15(20(14)27)13-23-26-21(28)19-17-12-16(22(2,3)4)10-11-18(17)24-25-19/h5-6,8-9,13,16,27H,1,7,10-12H2,2-4H3,(H,24,25)(H,26,28)/b23-13+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=132.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -6.07301  SlogP: 3.75861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281564  Sterimol/B1: 2.9996  Sterimol/B2: 3.56154  Sterimol/B3: 3.93099
  Sterimol/B4: 7.62685  Sterimol/L: 18.0818 
 
 Surface and Volume Properties
  Accessible surface: 677.703  Positive charged surface: 462.615  Negative charged surface: 215.087  Volume: 382.625
  Hydrophobic surface: 420.301  Hydrophilic surface: 257.402
 
 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.