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VITASM-ZINC04739413

 MMsINC code: MMs03962903
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1cc(-n2c(C)c(cc2C)\C=N\NC(=O)COc2c3ncccc3ccc2)ccc1
InChI:   InChI=1/C24H21FN4O2/c1-16-12-19(17(2)29(16)21-9-4-8-20(25)13-21)14-27-28-23(30)15-31-22-10-3-6-18-7-5-11-26-24(18)22/h3-14H,15H2,1-2H3,(H,28,30)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -5.28636  SlogP: 4.31054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144666  Sterimol/B1: 2.96013  Sterimol/B2: 3.46317  Sterimol/B3: 3.55049
  Sterimol/B4: 7.65594  Sterimol/L: 20.488 
 
 Surface and Volume Properties
  Accessible surface: 719.988  Positive charged surface: 432.573  Negative charged surface: 281.88  Volume: 393.375
  Hydrophobic surface: 609.662  Hydrophilic surface: 110.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.