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COMGENEX-ZINC06696333

 MMsINC code: MMs01188087
Type: Neutral
Formula: C23H25FN2O4
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1cc2OCOc2cc1)C(=O)CC(C)C
InChI:   InChI=1/C23H25FN2O4/c1-15(2)9-23(27)26(12-16-3-6-18(24)7-4-16)13-19-11-20(25-30-19)17-5-8-21-22(10-17)29-14-28-21/h3-8,10,15,19H,9,11-14H2,1-2H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -5.27223  SlogP: 4.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441751  Sterimol/B1: 2.50372  Sterimol/B2: 2.54573  Sterimol/B3: 4.55941
  Sterimol/B4: 10.0568  Sterimol/L: 19.6968 
 
 Surface and Volume Properties
  Accessible surface: 685.514  Positive charged surface: 434.457  Negative charged surface: 251.058  Volume: 389.75
  Hydrophobic surface: 535.673  Hydrophilic surface: 149.841
 
 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.