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NANOSIN-ZINC04420497

 MMsINC code: MMs02206559
Type: Neutral
Formula: C26H24N2O4
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCC(OCC)=O)ccc2Nc1ccc(cc1)C
InChI:   InChI=1/C26H24N2O4/c1-3-32-22(29)14-15-27-20-12-13-21(28-17-10-8-16(2)9-11-17)24-23(20)25(30)18-6-4-5-7-19(18)26(24)31/h4-13,27-28H,3,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -6.393  SlogP: 4.87912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064559  Sterimol/B1: 3.67685  Sterimol/B2: 4.48925  Sterimol/B3: 4.99104
  Sterimol/B4: 8.14933  Sterimol/L: 20.752 
 
 Surface and Volume Properties
  Accessible surface: 736.656  Positive charged surface: 474.385  Negative charged surface: 262.271  Volume: 411.5
  Hydrophobic surface: 599.898  Hydrophilic surface: 136.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.