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PUBCHEM-ZINC00695444

 MMsINC code: MMs02729929
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(CC(=O)NC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H30N2O2/c1-20(2)29-28(31)17-25(26-18-30(3)27-15-8-7-14-24(26)27)22-12-9-13-23(16-22)32-19-21-10-5-4-6-11-21/h4-16,18,20,25H,17,19H2,1-3H3,(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -5.77347  SlogP: 6.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163133  Sterimol/B1: 2.2075  Sterimol/B2: 4.38237  Sterimol/B3: 6.34477
  Sterimol/B4: 12.1854  Sterimol/L: 17.564 
 
 Surface and Volume Properties
  Accessible surface: 778.285  Positive charged surface: 496.537  Negative charged surface: 276.841  Volume: 441.75
  Hydrophobic surface: 689.972  Hydrophilic surface: 88.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.