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IBS-ZINC02442492

 MMsINC code: MMs01865983
Type: Neutral
Formula: C28H24N4O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)\C(\C#N)=C\1/N=C(NC(=O)c2ccc(OC)cc2)c2
c/1cccc2
InChI:   InChI=1/C28H24N4O4/c1-35-20-11-7-18(8-12-20)15-16-30-28(34)24(17-29)25-22-5-3-4-6-23(22)26(31-25)32-27(33)19-9-13-21(36-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,30,34)(H,31,32,33)/b25-24+

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Potential Energy
Epot(MMFF94)=134.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.524 g/mol  logS: -6.96442  SlogP: 3.48755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202049  Sterimol/B1: 2.84673  Sterimol/B2: 4.7456  Sterimol/B3: 6.00903
  Sterimol/B4: 6.15901  Sterimol/L: 26.5633 
 
 Surface and Volume Properties
  Accessible surface: 819.349  Positive charged surface: 506.384  Negative charged surface: 312.964  Volume: 459.25
  Hydrophobic surface: 634.652  Hydrophilic surface: 184.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.