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CHEMBRIDGE-ZINC01120938

 MMsINC code: MMs00664497
Type: Neutral
Formula: C26H24N2O2
SMILES:   OC1(c2c(N(CCCc3ccccc3)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H24N2O2/c1-18-24(20-13-5-7-15-22(20)27-18)26(30)21-14-6-8-16-23(21)28(25(26)29)17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16,27,30H,9,12,17H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.80317  SlogP: 5.00309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16911  Sterimol/B1: 2.21201  Sterimol/B2: 5.99198  Sterimol/B3: 6.05036
  Sterimol/B4: 6.33427  Sterimol/L: 15.8332 
 
 Surface and Volume Properties
  Accessible surface: 661.936  Positive charged surface: 390.171  Negative charged surface: 267.613  Volume: 394.5
  Hydrophobic surface: 578.396  Hydrophilic surface: 83.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.