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CHEMDIV-ZINC04733042

 MMsINC code: MMs00945631
Type: Neutral
Formula: C25H24FN3O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H24FN3O3/c1-32-21-10-8-20(9-11-21)29-23(30)13-12-22(24(29)18-4-6-19(26)7-5-18)25(31)28-16-17-3-2-14-27-15-17/h2-11,14-15,22,24H,12-13,16H2,1H3,(H,28,31)/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.483 g/mol  logS: -4.26558  SlogP: 4.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713717  Sterimol/B1: 3.36773  Sterimol/B2: 4.64035  Sterimol/B3: 5.64425
  Sterimol/B4: 6.18236  Sterimol/L: 20.5059 
 
 Surface and Volume Properties
  Accessible surface: 697.605  Positive charged surface: 475.626  Negative charged surface: 221.979  Volume: 407.375
  Hydrophobic surface: 612.934  Hydrophilic surface: 84.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.