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NIH-ZINC04093253

 MMsINC code: MMs02530894
Type: Neutral
Formula: C25H27N3O5
SMILES:   O1c2c(C=C(C(=O)Nc3ccc(N4CCN(CC4)C(OC(C)(C)C)=O)cc3)C1=O)cccc
2
InChI:   InChI=1/C25H27N3O5/c1-25(2,3)33-24(31)28-14-12-27(13-15-28)19-10-8-18(9-11-19)26-22(29)20-16-17-6-4-5-7-21(17)32-23(20)30/h4-11,16H,12-15H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.507 g/mol  logS: -5.9783  SlogP: 3.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324124  Sterimol/B1: 3.67183  Sterimol/B2: 4.19095  Sterimol/B3: 4.66691
  Sterimol/B4: 4.97016  Sterimol/L: 24.013 
 
 Surface and Volume Properties
  Accessible surface: 746.786  Positive charged surface: 487.445  Negative charged surface: 259.341  Volume: 426.25
  Hydrophobic surface: 578.165  Hydrophilic surface: 168.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.