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CHEMSTAR-ZINC04113261

 MMsINC code: MMs01105957
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(Nc1ccc(NC(=O)C(CC)c2ccccc2)cc1)C(CC)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-3-23(19-11-7-5-8-12-19)25(29)27-21-15-17-22(18-16-21)28-26(30)24(4-2)20-13-9-6-10-14-20/h5-18,23-24H,3-4H2,1-2H3,(H,27,29)(H,28,30)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.88178  SlogP: 5.9512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429298  Sterimol/B1: 3.36448  Sterimol/B2: 3.59038  Sterimol/B3: 4.26912
  Sterimol/B4: 7.43814  Sterimol/L: 18.1396 
 
 Surface and Volume Properties
  Accessible surface: 728.909  Positive charged surface: 451.287  Negative charged surface: 277.621  Volume: 412.625
  Hydrophobic surface: 630.485  Hydrophilic surface: 98.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.