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IBS-ZINC01471268

 MMsINC code: MMs01770166
Type: Neutral
Formula: C25H25N3O6
SMILES:   O1C2=C(C(C(C(OC)=O)=C1N)c1cc(OC)c(OC)cc1)C(=O)N(Cc1cccnc1)C(
=C2)C
InChI:   InChI=1/C25H25N3O6/c1-14-10-19-21(24(29)28(14)13-15-6-5-9-27-12-15)20(22(23(26)34-19)25(30)33-4)16-7-8-17(31-2)18(11-16)32-3/h5-12,20H,13,26H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.49 g/mol  logS: -4.50646  SlogP: 3.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271106  Sterimol/B1: 2.25083  Sterimol/B2: 5.58324  Sterimol/B3: 5.88863
  Sterimol/B4: 7.53705  Sterimol/L: 16.02 
 
 Surface and Volume Properties
  Accessible surface: 723.842  Positive charged surface: 542.513  Negative charged surface: 181.329  Volume: 424.625
  Hydrophobic surface: 588.732  Hydrophilic surface: 135.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.