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NANOSIN-ZINC01504693

 MMsINC code: MMs02194650
Type: Neutral
Formula: C25H27N3O5
SMILES:   O1CCOc2c1cc(cc2)-c1c(nc(nc1C)N)-c1cc(CCC)c(OC)cc1OC(=O)C
InChI:   InChI=1/C25H27N3O5/c1-5-6-16-11-18(21(33-15(3)29)13-20(16)30-4)24-23(14(2)27-25(26)28-24)17-7-8-19-22(12-17)32-10-9-31-19/h7-8,11-13H,5-6,9-10H2,1-4H3,(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.507 g/mol  logS: -7.58972  SlogP: 4.35879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179026  Sterimol/B1: 3.21232  Sterimol/B2: 5.3552  Sterimol/B3: 5.63739
  Sterimol/B4: 8.72421  Sterimol/L: 14.2324 
 
 Surface and Volume Properties
  Accessible surface: 682.368  Positive charged surface: 506.962  Negative charged surface: 172.713  Volume: 426
  Hydrophobic surface: 523.501  Hydrophilic surface: 158.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.