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NCID-ZINC01601562

 MMsINC code: MMs02254461
Type: Neutral
Formula: C25H24N2O6
SMILES:   O=C1N(C(CCc2[nH]c3c(c2)cccc3)(C(OCC)=O)C(OCC)=O)C(=O)c2c1ccc
c2
InChI:   InChI=1/C25H24N2O6/c1-3-32-23(30)25(24(31)33-4-2,14-13-17-15-16-9-5-8-12-20(16)26-17)27-21(28)18-10-6-7-11-19(18)22(27)29/h5-12,15,26H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.475 g/mol  logS: -5.87945  SlogP: 3.26167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254645  Sterimol/B1: 2.33468  Sterimol/B2: 3.30431  Sterimol/B3: 7.63241
  Sterimol/B4: 11.8475  Sterimol/L: 17.6173 
 
 Surface and Volume Properties
  Accessible surface: 747.046  Positive charged surface: 445.73  Negative charged surface: 295.065  Volume: 414.875
  Hydrophobic surface: 597.621  Hydrophilic surface: 149.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.