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PEAKDALE-ZINC01743994

 MMsINC code: MMs02615634
Type: Neutral
Formula: C26H29N3O6
SMILES:   O(c1ccccc1C(=O)NC(Cc1ccccc1)C(OC(C)(C)C)=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C26H29N3O6/c1-26(2,3)35-24(31)19(15-17-11-7-6-8-12-17)27-23(30)18-13-9-10-14-20(18)34-25-28-21(32-4)16-22(29-25)33-5/h6-14,16,19H,15H2,1-5H3,(H,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.533 g/mol  logS: -6.76077  SlogP: 3.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348235  Sterimol/B1: 3.62529  Sterimol/B2: 4.93849  Sterimol/B3: 6.78609
  Sterimol/B4: 11.0025  Sterimol/L: 14.2106 
 
 Surface and Volume Properties
  Accessible surface: 770.835  Positive charged surface: 531.866  Negative charged surface: 238.97  Volume: 458.5
  Hydrophobic surface: 655.499  Hydrophilic surface: 115.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.