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COMGENEX-ZINC06764742

 MMsINC code: MMs01200186
Type: Neutral
Formula: C23H32N2O5
SMILES:   O1CC(N(C(=O)c2c(OC)cccc2OC)C12CCC(CC2)C)C(=O)N1CCCC1
InChI:   InChI=1/C23H32N2O5/c1-16-9-11-23(12-10-16)25(17(15-30-23)21(26)24-13-4-5-14-24)22(27)20-18(28-2)7-6-8-19(20)29-3/h6-8,16-17H,4-5,9-15H2,1-3H3/t16-,17-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.518 g/mol  logS: -4.47854  SlogP: 3.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258833  Sterimol/B1: 2.41315  Sterimol/B2: 4.4047  Sterimol/B3: 7.13466
  Sterimol/B4: 8.45672  Sterimol/L: 15.187 
 
 Surface and Volume Properties
  Accessible surface: 653.804  Positive charged surface: 523.406  Negative charged surface: 130.397  Volume: 404.25
  Hydrophobic surface: 588.63  Hydrophilic surface: 65.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.