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IBS-ZINC05180333

 MMsINC code: MMs01928006
Type: Neutral
Formula: C28H22N2O2
SMILES:   Oc1c2c(ccc1C1=NN(C(=O)\C=C\c3ccccc3)C(C1)c1ccccc1)cccc2
InChI:   InChI=1/C28H22N2O2/c31-27(18-15-20-9-3-1-4-10-20)30-26(22-12-5-2-6-13-22)19-25(29-30)24-17-16-21-11-7-8-14-23(21)28(24)32/h1-18,26,32H,19H2/b18-15+/t26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -7.55137  SlogP: 6.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663707  Sterimol/B1: 2.508  Sterimol/B2: 3.93857  Sterimol/B3: 4.3544
  Sterimol/B4: 13.1192  Sterimol/L: 17.287 
 
 Surface and Volume Properties
  Accessible surface: 718.87  Positive charged surface: 382.675  Negative charged surface: 325.555  Volume: 418.625
  Hydrophobic surface: 661.684  Hydrophilic surface: 57.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.