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COMGENEX-ZINC04781140

 MMsINC code: MMs01159957
Type: Neutral
Formula: C24H37N3O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)CCCCCC)ccc1N1CCCC1
InChI:   InChI=1/C24H37N3O2/c1-2-3-4-8-13-23(28)25-20-14-15-22(27-16-9-10-17-27)21(18-20)24(29)26-19-11-6-5-7-12-19/h14-15,18-19H,2-13,16-17H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -5.95404  SlogP: 5.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044363  Sterimol/B1: 3.04168  Sterimol/B2: 4.02697  Sterimol/B3: 6.5921
  Sterimol/B4: 7.64905  Sterimol/L: 20.1362 
 
 Surface and Volume Properties
  Accessible surface: 761.6  Positive charged surface: 604.315  Negative charged surface: 157.284  Volume: 422.875
  Hydrophobic surface: 661.395  Hydrophilic surface: 100.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.