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COMGENEX-ZINC04752460

 MMsINC code: MMs01157195
Type: Neutral
Formula: C19H23FN4O
SMILES:   Fc1ccc(cc1)CC(=O)N1Cc2c(nc(nc2N(CC)C)C)CC1
InChI:   InChI=1/C19H23FN4O/c1-4-23(3)19-16-12-24(10-9-17(16)21-13(2)22-19)18(25)11-14-5-7-15(20)8-6-14/h5-8H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.418 g/mol  logS: -3.34719  SlogP: 2.77396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102051  Sterimol/B1: 1.97165  Sterimol/B2: 3.19982  Sterimol/B3: 5.12313
  Sterimol/B4: 8.67394  Sterimol/L: 16.4094 
 
 Surface and Volume Properties
  Accessible surface: 619.942  Positive charged surface: 432.299  Negative charged surface: 187.643  Volume: 335.375
  Hydrophobic surface: 543.193  Hydrophilic surface: 76.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.