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COMGENEX-ZINC04381700

 MMsINC code: MMs01135592
Type: Neutral
Formula: C26H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)N1CCc2c(C1)cccc2)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C26H24FN3O/c1-18-7-6-13-30-24(16-28-26(18)30)22(21-10-4-5-11-23(21)27)15-25(31)29-14-12-19-8-2-3-9-20(19)17-29/h2-11,13,16,22H,12,14-15,17H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.496 g/mol  logS: -4.65833  SlogP: 5.28307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117737  Sterimol/B1: 2.45757  Sterimol/B2: 4.34321  Sterimol/B3: 5.10806
  Sterimol/B4: 9.09116  Sterimol/L: 17.8697 
 
 Surface and Volume Properties
  Accessible surface: 687.375  Positive charged surface: 414.211  Negative charged surface: 273.165  Volume: 401
  Hydrophobic surface: 654.775  Hydrophilic surface: 32.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.