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ENAMINE-ZINC05601027

 MMsINC code: MMs01626108
Type: Neutral
Formula: C25H18FN3O
SMILES:   Fc1ccc(cc1)C1NC(=O)NC(=C1c1nc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C25H18FN3O/c26-19-13-10-18(11-14-19)24-22(21-15-12-16-6-4-5-9-20(16)27-21)23(28-25(30)29-24)17-7-2-1-3-8-17/h1-15,24H,(H2,28,29,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.437 g/mol  logS: -6.67427  SlogP: 5.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276188  Sterimol/B1: 2.43611  Sterimol/B2: 3.88223  Sterimol/B3: 5.02364
  Sterimol/B4: 8.83935  Sterimol/L: 11.8471 
 
 Surface and Volume Properties
  Accessible surface: 617.731  Positive charged surface: 341.688  Negative charged surface: 273.896  Volume: 372.25
  Hydrophobic surface: 525.526  Hydrophilic surface: 92.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.