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COMGENEX-ZINC06712893

 MMsINC code: MMs01192147
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1CCN(CC1)C(=O)CC(c1cc(OC)c(OC)cc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28N2O4/c1-25-16-20(18-6-4-5-7-21(18)25)19(15-24(27)26-10-12-30-13-11-26)17-8-9-22(28-2)23(14-17)29-3/h4-9,14,16,19H,10-13,15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -3.58702  SlogP: 3.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318124  Sterimol/B1: 2.29158  Sterimol/B2: 3.86637  Sterimol/B3: 8.5255
  Sterimol/B4: 9.87377  Sterimol/L: 16.2842 
 
 Surface and Volume Properties
  Accessible surface: 703.846  Positive charged surface: 559.08  Negative charged surface: 141.97  Volume: 405.875
  Hydrophobic surface: 653.626  Hydrophilic surface: 50.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.