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CHEMSTAR-ZINC03200145

 MMsINC code: MMs01085428
Type: Neutral
Formula: C38H38N2O2
SMILES:   O=C(N(c1cc2c(cc1)cccc2)c1ccccc1)c1ccccc1NC(=O)c1cc(cc(c1)C(C
)(C)C)C(C)(C)C
InChI:   InChI=1/C38H38N2O2/c1-37(2,3)29-22-28(23-30(25-29)38(4,5)6)35(41)39-34-19-13-12-18-33(34)36(42)40(31-16-8-7-9-17-31)32-21-20-26-14-10-11-15-27(26)24-32/h7-25H,1-6H3,(H,39,41)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.734 g/mol  logS: -12.9598  SlogP: 9.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960704  Sterimol/B1: 2.82001  Sterimol/B2: 5.53221  Sterimol/B3: 5.94639
  Sterimol/B4: 10.208  Sterimol/L: 18.2771 
 
 Surface and Volume Properties
  Accessible surface: 878.226  Positive charged surface: 522.658  Negative charged surface: 345.624  Volume: 569.625
  Hydrophobic surface: 738.981  Hydrophilic surface: 139.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.