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IBS-ZINC02311030

 MMsINC code: MMs01829448
Type: Neutral
Formula: C25H18FN3O2
SMILES:   Fc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C25H18FN3O2/c26-20-13-5-4-10-19(20)16-22(29-24(30)18-8-2-1-3-9-18)25(31)28-21-14-6-11-17-12-7-15-27-23(17)21/h1-16H,(H,28,31)(H,29,30)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.436 g/mol  logS: -6.75023  SlogP: 4.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919021  Sterimol/B1: 3.99187  Sterimol/B2: 4.46647  Sterimol/B3: 4.80917
  Sterimol/B4: 7.35632  Sterimol/L: 17.1388 
 
 Surface and Volume Properties
  Accessible surface: 650.927  Positive charged surface: 366.135  Negative charged surface: 279.638  Volume: 382.375
  Hydrophobic surface: 594.81  Hydrophilic surface: 56.117
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.