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CHEMBRIDGE-ZINC02721533

 MMsINC code: MMs00713974
Type: Neutral
Formula: C24H21F2N3O
SMILES:   Fc1ccccc1Cn1c2c(nc1CCCNC(=O)c1ccc(F)cc1)cccc2
InChI:   InChI=1/C24H21F2N3O/c25-19-13-11-17(12-14-19)24(30)27-15-5-10-23-28-21-8-3-4-9-22(21)29(23)16-18-6-1-2-7-20(18)26/h1-4,6-9,11-14H,5,10,15-16H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.448 g/mol  logS: -6.06554  SlogP: 4.99177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527254  Sterimol/B1: 2.36334  Sterimol/B2: 3.52496  Sterimol/B3: 3.86558
  Sterimol/B4: 10.1005  Sterimol/L: 18.5625 
 
 Surface and Volume Properties
  Accessible surface: 680.231  Positive charged surface: 375.907  Negative charged surface: 304.324  Volume: 381.75
  Hydrophobic surface: 605.392  Hydrophilic surface: 74.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.