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CHEMBRIDGE-ZINC01295725

 MMsINC code: MMs00693746
Type: Neutral
Formula: C25H33NO3
SMILES:   O1CCC(NC(=O)CC(c2ccc(OC(C)C)cc2)c2ccccc2)CC1(C)C
InChI:   InChI=1/C25H33NO3/c1-18(2)29-22-12-10-20(11-13-22)23(19-8-6-5-7-9-19)16-24(27)26-21-14-15-28-25(3,4)17-21/h5-13,18,21,23H,14-17H2,1-4H3,(H,26,27)/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.543 g/mol  logS: -5.1711  SlogP: 5.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687902  Sterimol/B1: 2.28858  Sterimol/B2: 3.25881  Sterimol/B3: 5.50007
  Sterimol/B4: 9.42742  Sterimol/L: 19.8782 
 
 Surface and Volume Properties
  Accessible surface: 715.129  Positive charged surface: 494.475  Negative charged surface: 220.654  Volume: 413.625
  Hydrophobic surface: 592.48  Hydrophilic surface: 122.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.