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IBS-ZINC02298276

 MMsINC code: MMs01826840
Type: Neutral
Formula: C26H28N2O2
SMILES:   OC(C(=O)NN\C(=C/CC)\c1ccccc1)(c1ccccc1C)c1ccccc1C
InChI:   InChI=1/C26H28N2O2/c1-4-12-24(21-15-6-5-7-16-21)27-28-25(29)26(30,22-17-10-8-13-19(22)2)23-18-11-9-14-20(23)3/h5-18,27,30H,4H2,1-3H3,(H,28,29)/b24-12-

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Potential Energy
Epot(MMFF94)=201.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.60335  SlogP: 4.92274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217304  Sterimol/B1: 2.44549  Sterimol/B2: 3.7225  Sterimol/B3: 5.6753
  Sterimol/B4: 9.47151  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 676.226  Positive charged surface: 401.547  Negative charged surface: 274.68  Volume: 407.125
  Hydrophobic surface: 612.155  Hydrophilic surface: 64.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.