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COMGENEX-ZINC06833767

 MMsINC code: MMs01213048
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7473 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: 0.105139  Sterimol/B1: 2.04163  Sterimol/B2: 4.36507  Sterimol/B3: 5.86204
  Sterimol/B4: 9.72099  Sterimol/L: 20.0323 
 
 Surface and Volume Properties
  Accessible surface: 733.913  Positive charged surface: 534.774  Negative charged surface: 194.48  Volume: 404.5
  Hydrophobic surface: 592.104  Hydrophilic surface: 141.809
 
 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.