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NCID-ZINC04946362

 MMsINC code: MMs02418023
Type: Neutral
Formula: C26H26N6O2
SMILES:   O(CC)c1ccccc1\C=N/N=C/1\NN\C(=N\N=C/c2ccccc2OCC)\c2c\1cccc2
InChI:   InChI=1/C26H26N6O2/c1-3-33-23-15-9-5-11-19(23)17-27-29-25-21-13-7-8-14-22(21)26(32-31-25)30-28-18-20-12-6-10-16-24(20)34-4-2/h5-18H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b27-17-,28-18-

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Potential Energy
Epot(MMFF94)=199.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.534 g/mol  logS: -6.8969  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133281  Sterimol/B1: 2.11646  Sterimol/B2: 2.61246  Sterimol/B3: 3.50942
  Sterimol/B4: 8.88951  Sterimol/L: 23.1517 
 
 Surface and Volume Properties
  Accessible surface: 777.67  Positive charged surface: 528.802  Negative charged surface: 248.868  Volume: 447.5
  Hydrophobic surface: 588.039  Hydrophilic surface: 189.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.