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IBS-ZINC06623706

 MMsINC code: MMs01957572
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O)c1ccccc1C
InChI:   InChI=1/C26H24N2O3/c1-17-9-3-8-14-23(17)31-16-15-28-22-13-7-5-11-20(22)26(30,25(28)29)24-18(2)27-21-12-6-4-10-19(21)24/h3-14,27,30H,15-16H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.77722  SlogP: 4.75774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114105  Sterimol/B1: 3.4432  Sterimol/B2: 3.60938  Sterimol/B3: 5.11904
  Sterimol/B4: 8.69726  Sterimol/L: 17.6052 
 
 Surface and Volume Properties
  Accessible surface: 657.135  Positive charged surface: 399.638  Negative charged surface: 254.902  Volume: 404.625
  Hydrophobic surface: 594.058  Hydrophilic surface: 63.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.