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COMGENEX-ZINC04417433

 MMsINC code: MMs01137386
Type: Neutral
Formula: C23H37N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)CCCCCC)ccc1N1CCC(CC1)C)C
InChI:   InChI=1/C23H37N3O3/c1-4-5-6-7-8-22(27)25-19-9-10-21(26-14-11-18(2)12-15-26)20(17-19)23(28)24-13-16-29-3/h9-10,17-18H,4-8,11-16H2,1-3H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.567 g/mol  logS: -5.34253  SlogP: 4.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336419  Sterimol/B1: 3.20154  Sterimol/B2: 4.3023  Sterimol/B3: 5.36002
  Sterimol/B4: 7.48592  Sterimol/L: 22.3589 
 
 Surface and Volume Properties
  Accessible surface: 773.888  Positive charged surface: 635.537  Negative charged surface: 138.351  Volume: 424.5
  Hydrophobic surface: 650.181  Hydrophilic surface: 123.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.