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CHEMDIV-ZINC03585725

 MMsINC code: MMs00911005
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(OCC)cc1
InChI:   InChI=1/C25H22FN3O2/c1-2-31-20-13-11-19(12-14-20)28-24-15-22(21-5-3-4-6-23(21)29-24)25(30)27-16-17-7-9-18(26)10-8-17/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.4916  SlogP: 5.7126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290564  Sterimol/B1: 3.66477  Sterimol/B2: 3.76586  Sterimol/B3: 4.60662
  Sterimol/B4: 9.32949  Sterimol/L: 19.7672 
 
 Surface and Volume Properties
  Accessible surface: 717.251  Positive charged surface: 422.424  Negative charged surface: 289.99  Volume: 398.375
  Hydrophobic surface: 614.614  Hydrophilic surface: 102.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.