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COMGENEX-ZINC04781361

 MMsINC code: MMs01160091
Type: Neutral
Formula: C23H35N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCCC1)C
InChI:   InChI=1/C23H35N3O3/c1-29-16-6-13-24-23(28)20-17-19(10-11-21(20)26-14-4-5-15-26)25-22(27)12-9-18-7-2-3-8-18/h10-11,17-18H,2-9,12-16H2,1H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -5.24049  SlogP: 3.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033035  Sterimol/B1: 2.55226  Sterimol/B2: 3.52857  Sterimol/B3: 3.54974
  Sterimol/B4: 13.5915  Sterimol/L: 20.1737 
 
 Surface and Volume Properties
  Accessible surface: 763.134  Positive charged surface: 622.824  Negative charged surface: 140.31  Volume: 416.375
  Hydrophobic surface: 666.242  Hydrophilic surface: 96.892
 
 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.