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COMGENEX-ZINC06833768

MMsINC code: MMs01213049

Type: Neutral
Formula: C24H28N2O4
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NCCCOC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H28N2O4/c1-3-16-7-4-8-17-20(14-26-23(16)17)19(13-22(27)25-11-6-12-28-2)18-9-5-10-21-24(18)30-15-29-21/h4-5,7-10,14,19,26H,3,6,11-13,15H2,1-2H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.38196  SlogP: 4.13367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100535  Sterimol/B1: 3.42358  Sterimol/B2: 3.95712  Sterimol/B3: 5.98013
  Sterimol/B4: 7.34712  Sterimol/L: 20.8148 
 
 Surface and Volume Properties
  Accessible surface: 729.543  Positive charged surface: 527.844  Negative charged surface: 196.294  Volume: 404.625
  Hydrophobic surface: 592.212  Hydrophilic surface: 137.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.