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NCID-ZINC01646735

 MMsINC code: MMs02287369
Type: Neutral
Formula: C28H22N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCc1cc(ccc1)CNC(=O)\C(=C/c1cc(O)c(O)c
c1)\C#N)\C#N
InChI:   InChI=1/C28H22N4O6/c29-13-21(9-17-4-6-23(33)25(35)11-17)27(37)31-15-19-2-1-3-20(8-19)16-32-28(38)22(14-30)10-18-5-7-24(34)26(36)12-18/h1-12,33-36H,15-16H2,(H,31,37)(H,32,38)/b21-9+,22-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.506 g/mol  logS: -5.5507  SlogP: 3.48857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532146  Sterimol/B1: 2.097  Sterimol/B2: 2.45566  Sterimol/B3: 5.95705
  Sterimol/B4: 12.1547  Sterimol/L: 20.0974 
 
 Surface and Volume Properties
  Accessible surface: 859.865  Positive charged surface: 485.257  Negative charged surface: 374.608  Volume: 467.375
  Hydrophobic surface: 464.873  Hydrophilic surface: 394.992
 
 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.