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COMGENEX-ZINC04383025

 MMsINC code: MMs01136140
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1cc(C)c(cc1)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H24FN3O/c1-16-10-11-29-23(15-27-24(29)12-16)21(20-6-4-5-7-22(20)26)14-25(30)28-19-9-8-17(2)18(3)13-19/h4-13,15,21H,14H2,1-3H3,(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.8977  SlogP: 5.68734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102264  Sterimol/B1: 2.29271  Sterimol/B2: 4.13811  Sterimol/B3: 4.96819
  Sterimol/B4: 8.12807  Sterimol/L: 19.4499 
 
 Surface and Volume Properties
  Accessible surface: 685.519  Positive charged surface: 407.849  Negative charged surface: 277.671  Volume: 395.25
  Hydrophobic surface: 636.082  Hydrophilic surface: 49.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.