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NCID-ZINC05538375

 MMsINC code: MMs02470918
Type: Neutral
Formula: C28H30N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCCCCCCCCNC(=O)\C(=C\c1cc(O)c(O)cc1)\
C#N)\C#N
InChI:   InChI=1/C28H30N4O6/c29-17-21(13-19-7-9-23(33)25(35)15-19)27(37)31-11-5-3-1-2-4-6-12-32-28(38)22(18-30)14-20-8-10-24(34)26(36)16-20/h7-10,13-16,33-36H,1-6,11-12H2,(H,31,37)(H,32,38)/b21-13+,22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.57 g/mol  logS: -5.64676  SlogP: 3.59617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101478  Sterimol/B1: 2.12486  Sterimol/B2: 3.01636  Sterimol/B3: 4.69173
  Sterimol/B4: 5.24117  Sterimol/L: 31.94 
 
 Surface and Volume Properties
  Accessible surface: 926.63  Positive charged surface: 588.044  Negative charged surface: 338.586  Volume: 494.25
  Hydrophobic surface: 535.933  Hydrophilic surface: 390.697
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.