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COMGENEX-ZINC04420261

 MMsINC code: MMs01137935
Type: Neutral
Formula: C25H27FN2O3
SMILES:   Fc1ccc(-n2c(cc(C(=O)N3CC(OC(C3)C)C)c2C)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C25H27FN2O3/c1-16-14-27(15-17(2)31-16)25(29)23-13-24(19-6-5-7-22(12-19)30-4)28(18(23)3)21-10-8-20(26)9-11-21/h5-13,16-17H,14-15H2,1-4H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.357 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: 0.0864363  Sterimol/B1: 2.80283  Sterimol/B2: 3.14742  Sterimol/B3: 4.86868
  Sterimol/B4: 10.9794  Sterimol/L: 16.1796 
 
 Surface and Volume Properties
  Accessible surface: 688.465  Positive charged surface: 448.783  Negative charged surface: 239.682  Volume: 409
  Hydrophobic surface: 596.501  Hydrophilic surface: 91.964
 
 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.