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ANALYTICONDISCOVERY-ZINC04260165

 MMsINC code: MMs00034278
Type: Neutral
Formula: C25H27N3O6
SMILES:   O=C1N2C(CN(CC2)C(=O)c2cc(ccc2)C(OC)=O)C(=O)NC1C(OCc1ccccc1)C
InChI:   InChI=1/C25H27N3O6/c1-16(34-15-17-7-4-3-5-8-17)21-24(31)28-12-11-27(14-20(28)22(29)26-21)23(30)18-9-6-10-19(13-18)25(32)33-2/h3-10,13,16,20-21H,11-12,14-15H2,1-2H3,(H,26,29)/t16-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.506 g/mol  logS: -4.58133  SlogP: 1.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113037  Sterimol/B1: 3.01314  Sterimol/B2: 3.14672  Sterimol/B3: 5.97594
  Sterimol/B4: 8.28566  Sterimol/L: 18.6083 
 
 Surface and Volume Properties
  Accessible surface: 732.86  Positive charged surface: 469.237  Negative charged surface: 263.623  Volume: 429.125
  Hydrophobic surface: 552.861  Hydrophilic surface: 179.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.