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ENAMINE-ZINC02627543

 MMsINC code: MMs01259883
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1ccc(NC(=O)Cn2c3c(nc2C(NC(=O)c2ccccc2)C)cccc3)cc1
InChI:   InChI=1/C24H21FN4O2/c1-16(26-24(31)17-7-3-2-4-8-17)23-28-20-9-5-6-10-21(20)29(23)15-22(30)27-19-13-11-18(25)12-14-19/h2-14,16H,15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -6.06306  SlogP: 4.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673238  Sterimol/B1: 2.29118  Sterimol/B2: 4.9241  Sterimol/B3: 5.54824
  Sterimol/B4: 8.87995  Sterimol/L: 18.9347 
 
 Surface and Volume Properties
  Accessible surface: 697.388  Positive charged surface: 378.132  Negative charged surface: 319.257  Volume: 392.125
  Hydrophobic surface: 598.33  Hydrophilic surface: 99.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.