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NCID-ZINC05851235

 MMsINC code: MMs02507934
Type: Neutral
Formula: C25H28N2O6
SMILES:   O(CC)C1(O)Cc2nn(-c3ccccc3)c(O)c2C(C1C(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O6/c1-4-32-24(29)22-20(16-11-13-18(31-3)14-12-16)21-19(15-25(22,30)33-5-2)26-27(23(21)28)17-9-7-6-8-10-17/h6-14,20,22,28,30H,4-5,15H2,1-3H3/t20-,22+,25+/m0/s1

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Potential Energy
Epot(MMFF94)=133.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.507 g/mol  logS: -4.36789  SlogP: 3.17887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211642  Sterimol/B1: 2.49903  Sterimol/B2: 5.77241  Sterimol/B3: 7.16262
  Sterimol/B4: 8.7714  Sterimol/L: 16.286 
 
 Surface and Volume Properties
  Accessible surface: 728.758  Positive charged surface: 496.387  Negative charged surface: 232.371  Volume: 426.875
  Hydrophobic surface: 593.035  Hydrophilic surface: 135.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.