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PUBCHEM-ZINC06156080

 MMsINC code: MMs03567926
Type: Neutral
Formula: C26H38N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H38N2O3/c1-5-31-22-9-7-6-8-21(22)24(29)28-23(16(2)3)25(30)27-17(4)26-13-18-10-19(14-26)12-20(11-18)15-26/h6-9,16-20,23H,5,10-15H2,1-4H3,(H,27,30)(H,28,29)/t17-,18-,19+,20-,23+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.601 g/mol  logS: -6.85685  SlogP: 4.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110815  Sterimol/B1: 2.09077  Sterimol/B2: 4.41924  Sterimol/B3: 5.34208
  Sterimol/B4: 8.18707  Sterimol/L: 17.8651 
 
 Surface and Volume Properties
  Accessible surface: 725.713  Positive charged surface: 521.532  Negative charged surface: 204.181  Volume: 437.25
  Hydrophobic surface: 612.557  Hydrophilic surface: 113.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.