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CHEMBRIDGE-ZINC04657170

 MMsINC code: MMs00774698
Type: Neutral
Formula: C25H34N2O4
SMILES:   O(CC(=O)NCCCNC(=O)COc1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H34N2O4/c1-18(2)20-6-10-22(11-7-20)30-16-24(28)26-14-5-15-27-25(29)17-31-23-12-8-21(9-13-23)19(3)4/h6-13,18-19H,5,14-17H2,1-4H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -6.83561  SlogP: 4.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104251  Sterimol/B1: 2.22788  Sterimol/B2: 2.37431  Sterimol/B3: 4.87514
  Sterimol/B4: 6.49502  Sterimol/L: 27.2352 
 
 Surface and Volume Properties
  Accessible surface: 835.471  Positive charged surface: 573.704  Negative charged surface: 261.767  Volume: 443.625
  Hydrophobic surface: 635.297  Hydrophilic surface: 200.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.