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PUBCHEM-ZINC05720785

 MMsINC code: MMs03358432
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1CCOc2c1cc(cc2)C(=O)C1CCN(CC1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C23H32N2O4/c1-16-4-2-3-5-19(16)24-22(26)15-25-10-8-17(9-11-25)23(27)18-6-7-20-21(14-18)29-13-12-28-20/h6-7,14,16-17,19H,2-5,8-13,15H2,1H3,(H,24,26)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.99162  SlogP: 3.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523371  Sterimol/B1: 2.14981  Sterimol/B2: 2.90797  Sterimol/B3: 6.45267
  Sterimol/B4: 6.65483  Sterimol/L: 21.2565 
 
 Surface and Volume Properties
  Accessible surface: 702.497  Positive charged surface: 541.089  Negative charged surface: 161.408  Volume: 394.125
  Hydrophobic surface: 603.593  Hydrophilic surface: 98.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03358433
PUBCHEM-ZINC05720785