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NCID-ZINC06007120

 MMsINC code: MMs02516352
Type: Neutral
Formula: C26H26N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCCCCCCNC(=O)\C(=C\c1cc(O)c(O)cc1)\C#
N)\C#N
InChI:   InChI=1/C26H26N4O6/c27-15-19(11-17-5-7-21(31)23(33)13-17)25(35)29-9-3-1-2-4-10-30-26(36)20(16-28)12-18-6-8-22(32)24(34)14-18/h5-8,11-14,31-34H,1-4,9-10H2,(H,29,35)(H,30,36)/b19-11+,20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.516 g/mol  logS: -4.61632  SlogP: 2.81597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122109  Sterimol/B1: 2.12481  Sterimol/B2: 2.89569  Sterimol/B3: 4.69154
  Sterimol/B4: 5.25002  Sterimol/L: 29.5121 
 
 Surface and Volume Properties
  Accessible surface: 866.025  Positive charged surface: 533.822  Negative charged surface: 332.203  Volume: 458.875
  Hydrophobic surface: 475.148  Hydrophilic surface: 390.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.