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ANALYTICONDISCOVERY-ZINC04260816

 MMsINC code: MMs00034810
Type: Neutral
Formula: C27H24N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(n2nnc(c2)-c2ccccc2)C1
InChI:   InChI=1/C27H24N4O5/c32-27(28-19-11-13-21(14-12-19)35-20-9-5-2-6-10-20)36-24-17-34-25-23(16-33-26(24)25)31-15-22(29-30-31)18-7-3-1-4-8-18/h1-15,23-26H,16-17H2,(H,28,32)/t23-,24+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.512 g/mol  logS: -6.06929  SlogP: 4.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022963  Sterimol/B1: 2.77809  Sterimol/B2: 3.23266  Sterimol/B3: 4.44924
  Sterimol/B4: 6.93117  Sterimol/L: 26.3698 
 
 Surface and Volume Properties
  Accessible surface: 806.993  Positive charged surface: 478.803  Negative charged surface: 328.19  Volume: 447.875
  Hydrophobic surface: 675.682  Hydrophilic surface: 131.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.