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COMGENEX-ZINC04381153

 MMsINC code: MMs01135455
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)NCCc1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H24FN3O/c1-18-8-7-15-29-23(17-28-25(18)29)21(20-11-5-6-12-22(20)26)16-24(30)27-14-13-19-9-3-2-4-10-19/h2-12,15,17,21H,13-14,16H2,1H3,(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -4.64192  SlogP: 4.79067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781365  Sterimol/B1: 2.50336  Sterimol/B2: 3.02741  Sterimol/B3: 5.71171
  Sterimol/B4: 8.43269  Sterimol/L: 20.5186 
 
 Surface and Volume Properties
  Accessible surface: 701.79  Positive charged surface: 420.975  Negative charged surface: 280.815  Volume: 396
  Hydrophobic surface: 653.261  Hydrophilic surface: 48.529
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.