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COMGENEX-ZINC00741879

 MMsINC code: MMs01126689
Type: Neutral
Formula: C23H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCCC1
InChI:   InChI=1/C23H33N3O3/c27-22(17-7-2-3-8-17)25-18-10-11-21(26-12-4-1-5-13-26)20(15-18)23(28)24-16-19-9-6-14-29-19/h10-11,15,17,19H,1-9,12-14,16H2,(H,24,28)(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -4.44898  SlogP: 3.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061456  Sterimol/B1: 3.63271  Sterimol/B2: 3.78932  Sterimol/B3: 5.94909
  Sterimol/B4: 9.02771  Sterimol/L: 17.0203 
 
 Surface and Volume Properties
  Accessible surface: 722.127  Positive charged surface: 573.998  Negative charged surface: 148.129  Volume: 401.125
  Hydrophobic surface: 645.092  Hydrophilic surface: 77.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.