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COMGENEX-ZINC04630237

 MMsINC code: MMs01152497
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.083 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: 0.0934346  Sterimol/B1: 2.29859  Sterimol/B2: 3.52418  Sterimol/B3: 4.95596
  Sterimol/B4: 8.99351  Sterimol/L: 17.3659 
 
 Surface and Volume Properties
  Accessible surface: 678.044  Positive charged surface: 448.95  Negative charged surface: 229.094  Volume: 410.5
  Hydrophobic surface: 591.174  Hydrophilic surface: 86.87
 
 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.