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COMGENEX-ZINC04507741

MMsINC code: MMs01143062

Type: Neutral
Formula: C23H23FN4O
SMILES:   Fc1ccccc1C(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1
InChI:   InChI=1/C23H23FN4O/c1-3-27(2)22-18-15-28(23(29)17-11-7-8-12-19(17)24)14-13-20(18)25-21(26-22)16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.462 g/mol  logS: -5.97909  SlogP: 4.20367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125192  Sterimol/B1: 2.20984  Sterimol/B2: 2.6885  Sterimol/B3: 6.16408
  Sterimol/B4: 9.40995  Sterimol/L: 16.7514 
 
 Surface and Volume Properties
  Accessible surface: 644.37  Positive charged surface: 406.598  Negative charged surface: 232.303  Volume: 378.75
  Hydrophobic surface: 574.389  Hydrophilic surface: 69.981
 
 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.