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CHEMDIV-ZINC04733385

 MMsINC code: MMs00945744
Type: Neutral
Formula: C26H27N3O5
SMILES:   O(C)c1ccccc1CNC(=O)C1c2c(cc(OC)c(OC)c2)C(=O)N(C)C1c1cccnc1
InChI:   InChI=1/C26H27N3O5/c1-29-24(17-9-7-11-27-14-17)23(25(30)28-15-16-8-5-6-10-20(16)32-2)18-12-21(33-3)22(34-4)13-19(18)26(29)31/h5-14,23-24H,15H2,1-4H3,(H,28,30)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -4.08482  SlogP: 3.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25868  Sterimol/B1: 2.41169  Sterimol/B2: 3.38858  Sterimol/B3: 8.3007
  Sterimol/B4: 9.49852  Sterimol/L: 15.7863 
 
 Surface and Volume Properties
  Accessible surface: 746.698  Positive charged surface: 568.146  Negative charged surface: 178.552  Volume: 436.5
  Hydrophobic surface: 656.675  Hydrophilic surface: 90.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.