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COMGENEX-ZINC04158097

 MMsINC code: MMs01129881
Type: Neutral
Formula: C25H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)N1CCc2c(C1)cccc2)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C25H22FN3O/c26-22-10-4-3-9-20(22)21(23-16-27-24-11-5-6-13-29(23)24)15-25(30)28-14-12-18-7-1-2-8-19(18)17-28/h1-11,13,16,21H,12,14-15,17H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.469 g/mol  logS: -4.64138  SlogP: 4.89297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13161  Sterimol/B1: 3.47618  Sterimol/B2: 4.05224  Sterimol/B3: 4.64139
  Sterimol/B4: 8.34319  Sterimol/L: 16.7865 
 
 Surface and Volume Properties
  Accessible surface: 658.594  Positive charged surface: 385.883  Negative charged surface: 272.71  Volume: 384.625
  Hydrophobic surface: 619.811  Hydrophilic surface: 38.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.