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CHEMDIV-ZINC05190308

 MMsINC code: MMs00994819
Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C1N(Cc2c1cccc2)C(Cc1ccccc1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H26N2O2/c1-18(2)20-12-14-22(15-13-20)27-25(29)24(16-19-8-4-3-5-9-19)28-17-21-10-6-7-11-23(21)26(28)30/h3-15,18,24H,16-17H2,1-2H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.87758  SlogP: 5.28217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569671  Sterimol/B1: 2.23689  Sterimol/B2: 5.28564  Sterimol/B3: 5.99361
  Sterimol/B4: 6.86672  Sterimol/L: 17.7949 
 
 Surface and Volume Properties
  Accessible surface: 704.161  Positive charged surface: 427.612  Negative charged surface: 276.548  Volume: 404.5
  Hydrophobic surface: 612.627  Hydrophilic surface: 91.534
 
 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.