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NANOSIN-ZINC01504697

 MMsINC code: MMs02194651
Type: Neutral
Formula: C24H25N3O5
SMILES:   O1CCOc2c1cc(cc2)-c1c(nc(nc1C)N)-c1cc(CC)c(OC)cc1OC(=O)C
InChI:   InChI=1/C24H25N3O5/c1-5-15-10-17(20(32-14(3)28)12-19(15)29-4)23-22(13(2)26-24(25)27-23)16-6-7-18-21(11-16)31-9-8-30-18/h6-7,10-12H,5,8-9H2,1-4H3,(H2,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.48 g/mol  logS: -7.0745  SlogP: 3.96869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190489  Sterimol/B1: 3.39408  Sterimol/B2: 4.94965  Sterimol/B3: 5.17565
  Sterimol/B4: 9.65188  Sterimol/L: 14.7874 
 
 Surface and Volume Properties
  Accessible surface: 668.01  Positive charged surface: 493.457  Negative charged surface: 172.132  Volume: 407.375
  Hydrophobic surface: 515.354  Hydrophilic surface: 152.656
 
 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.