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COMGENEX-ZINC06688441

 MMsINC code: MMs01183400
Type: Neutral
Formula: C23H19N3O5
SMILES:   O1c2c(C=C(C(=O)N(Cc3cc4OCOc4cc3)Cc3nccn3C)C1=O)cccc2
InChI:   InChI=1/C23H19N3O5/c1-25-9-8-24-21(25)13-26(12-15-6-7-19-20(10-15)30-14-29-19)22(27)17-11-16-4-2-3-5-18(16)31-23(17)28/h2-11H,12-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -4.66812  SlogP: 3.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106379  Sterimol/B1: 2.38504  Sterimol/B2: 2.61382  Sterimol/B3: 5.46394
  Sterimol/B4: 9.58664  Sterimol/L: 17.3685 
 
 Surface and Volume Properties
  Accessible surface: 634.036  Positive charged surface: 420.238  Negative charged surface: 213.798  Volume: 377
  Hydrophobic surface: 487.165  Hydrophilic surface: 146.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.