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PUBCHEM-ZINC06177554

 MMsINC code: MMs03583236
Type: Neutral
Formula: C25H22N6O2
SMILES:   Oc1n[nH]c(C)c1C(c1c([nH]nc1O)C)c1c2c(n(c1)Cc1ccccc1C#N)cccc2
InChI:   InChI=1/C25H22N6O2/c1-14-21(24(32)29-27-14)23(22-15(2)28-30-25(22)33)19-13-31(20-10-6-5-9-18(19)20)12-17-8-4-3-7-16(17)11-26/h3-10,13,23H,12H2,1-2H3,(H2,27,29,32)(H2,28,30,33)

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Potential Energy
Epot(MMFF94)=109.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.491 g/mol  logS: -4.53049  SlogP: 4.48212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169219  Sterimol/B1: 3.35113  Sterimol/B2: 3.38168  Sterimol/B3: 5.33854
  Sterimol/B4: 8.19377  Sterimol/L: 14.8401 
 
 Surface and Volume Properties
  Accessible surface: 632.274  Positive charged surface: 370.628  Negative charged surface: 259.338  Volume: 412.25
  Hydrophobic surface: 397.098  Hydrophilic surface: 235.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03583238
PUBCHEM-ZINC06177554


MMs03583237
PUBCHEM-ZINC06177554