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COMGENEX-ZINC04408377

 MMsINC code: MMs01137123
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCCOC)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O5/c1-28-13-5-12-24-23(27)21-15-20(19-11-10-18(30-3)14-22(19)31-4)25-26(21)16-6-8-17(29-2)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.72857  SlogP: 3.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219168  Sterimol/B1: 2.9015  Sterimol/B2: 2.93171  Sterimol/B3: 3.22545
  Sterimol/B4: 14.0087  Sterimol/L: 18.5149 
 
 Surface and Volume Properties
  Accessible surface: 767.957  Positive charged surface: 595.446  Negative charged surface: 172.511  Volume: 413
  Hydrophobic surface: 684.975  Hydrophilic surface: 82.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.