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IBS-ZINC02101864

 MMsINC code: MMs01785207
Type: Neutral
Formula: C28H27N3O4
SMILES:   O(C)c1cc(ccc1OC)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCc1c2c([nH]c1)c
ccc2
InChI:   InChI=1/C28H27N3O4/c1-34-25-13-12-19(17-26(25)35-2)16-24(31-27(32)20-8-4-3-5-9-20)28(33)29-15-14-21-18-30-23-11-7-6-10-22(21)23/h3-13,16-18,30H,14-15H2,1-2H3,(H,29,33)(H,31,32)/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.541 g/mol  logS: -6.26288  SlogP: 4.31487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520992  Sterimol/B1: 4.07369  Sterimol/B2: 4.41095  Sterimol/B3: 7.01381
  Sterimol/B4: 7.49476  Sterimol/L: 21.0621 
 
 Surface and Volume Properties
  Accessible surface: 789.637  Positive charged surface: 510.975  Negative charged surface: 274.525  Volume: 456.5
  Hydrophobic surface: 663.58  Hydrophilic surface: 126.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.