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COMGENEX-ZINC06713979

 MMsINC code: MMs01192600
Type: Neutral
Formula: C24H35N3O4
SMILES:   O(C(=O)CCC(=O)Nc1cc(C(=O)N2CCCCC2)c(N2CCC(CC2)C)cc1)CC
InChI:   InChI=1/C24H35N3O4/c1-3-31-23(29)10-9-22(28)25-19-7-8-21(26-15-11-18(2)12-16-26)20(17-19)24(30)27-13-5-4-6-14-27/h7-8,17-18H,3-6,9-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -4.07726  SlogP: 3.8308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536293  Sterimol/B1: 2.75354  Sterimol/B2: 4.7353  Sterimol/B3: 4.83853
  Sterimol/B4: 7.89751  Sterimol/L: 21.5392 
 
 Surface and Volume Properties
  Accessible surface: 759.578  Positive charged surface: 581.604  Negative charged surface: 177.973  Volume: 429.875
  Hydrophobic surface: 601.905  Hydrophilic surface: 157.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.