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COMGENEX-ZINC04630236

 MMsINC code: MMs01152496
Type: Neutral
Formula: C25H27FN2O3
SMILES:   Fc1ccccc1-n1c(cc(C(=O)N2CC(OC(C2)C)C)c1C)-c1cc(OC)ccc1
InChI:   InChI=1/C25H27FN2O3/c1-16-14-27(15-17(2)31-16)25(29)21-13-24(19-8-7-9-20(12-19)30-4)28(18(21)3)23-11-6-5-10-22(23)26/h5-13,16-17H,14-15H2,1-4H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.5 g/mol  logS: -5.58594  SlogP: 4.84982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809282  Sterimol/B1: 2.07582  Sterimol/B2: 3.49622  Sterimol/B3: 4.81479
  Sterimol/B4: 9.11346  Sterimol/L: 18.2835 
 
 Surface and Volume Properties
  Accessible surface: 694.145  Positive charged surface: 460.951  Negative charged surface: 233.194  Volume: 408.875
  Hydrophobic surface: 606.602  Hydrophilic surface: 87.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.