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PUBCHEM-ZINC03679353

 MMsINC code: MMs03040536
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(CCc1ccccc1)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C26H24N2O3/c29-26(30)23-16-21-20-8-4-5-9-22(20)27-25(21)24(28-23)18-10-12-19(13-11-18)31-15-14-17-6-2-1-3-7-17/h1-13,23-24,27-28H,14-16H2,(H,29,30)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.39556  SlogP: 4.57314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914311  Sterimol/B1: 2.47132  Sterimol/B2: 5.35781  Sterimol/B3: 6.08936
  Sterimol/B4: 6.66407  Sterimol/L: 18.0701 
 
 Surface and Volume Properties
  Accessible surface: 707.362  Positive charged surface: 432.39  Negative charged surface: 269.852  Volume: 399.75
  Hydrophobic surface: 587.907  Hydrophilic surface: 119.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.