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NANOSIN-ZINC04254744

 MMsINC code: MMs02204385
Type: Neutral
Formula: C29H36N2O2
SMILES:   O(CCCCCC)c1ccc(NC(=O)c2ccc(cc2)-c2ncc(cc2)CCCCC)cc1
InChI:   InChI=1/C29H36N2O2/c1-3-5-7-9-21-33-27-18-16-26(17-19-27)31-29(32)25-14-12-24(13-15-25)28-20-11-23(22-30-28)10-8-6-4-2/h11-20,22H,3-10,21H2,1-2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.619 g/mol  logS: -8.83828  SlogP: 7.69267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130123  Sterimol/B1: 2.4557  Sterimol/B2: 3.50952  Sterimol/B3: 3.9279
  Sterimol/B4: 7.17772  Sterimol/L: 30.591 
 
 Surface and Volume Properties
  Accessible surface: 868.057  Positive charged surface: 594.519  Negative charged surface: 268.397  Volume: 472.25
  Hydrophobic surface: 763.093  Hydrophilic surface: 104.964
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.