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CHEMDIV-ZINC04564563

 MMsINC code: MMs00937802
Type: Neutral
Formula: C26H26N2O3
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)CCc2ccccc2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C26H26N2O3/c29-22(17-28-25(30)23-20-11-12-21(15-20)24(23)26(28)31)27(16-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-12,20-21,23-24H,13-17H2/t20-,21+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -4.20176  SlogP: 3.33137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784058  Sterimol/B1: 2.78611  Sterimol/B2: 2.95987  Sterimol/B3: 5.25186
  Sterimol/B4: 10.9421  Sterimol/L: 17.8455 
 
 Surface and Volume Properties
  Accessible surface: 696.818  Positive charged surface: 408.558  Negative charged surface: 288.26  Volume: 406.75
  Hydrophobic surface: 562.956  Hydrophilic surface: 133.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.