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PUBCHEM-ZINC01084931

 MMsINC code: MMs02766601
Type: Neutral
Formula: C26H22N2O3
SMILES:   O1c2cc(ccc2OC1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C
InChI:   InChI=1/C26H22N2O3/c1-16-6-2-3-7-18(16)26(29)28-13-12-20-19-8-4-5-9-21(19)27-24(20)25(28)17-10-11-22-23(14-17)31-15-30-22/h2-11,14,25,27H,12-13,15H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.01653  SlogP: 5.08839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216585  Sterimol/B1: 2.69596  Sterimol/B2: 4.29905  Sterimol/B3: 5.66408
  Sterimol/B4: 9.18084  Sterimol/L: 15.2323 
 
 Surface and Volume Properties
  Accessible surface: 660.22  Positive charged surface: 403.831  Negative charged surface: 251.747  Volume: 390.375
  Hydrophobic surface: 564.648  Hydrophilic surface: 95.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.