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COMGENEX-ZINC06833526

 MMsINC code: MMs01212843
Type: Neutral
Formula: C24H26FN5O
SMILES:   Fc1cc(NC(=O)N2CCN(CC2)c2nc(nc(C)c2C)-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C24H26FN5O/c1-16-6-4-7-19(14-16)22-26-18(3)17(2)23(28-22)29-10-12-30(13-11-29)24(31)27-21-9-5-8-20(25)15-21/h4-9,14-15H,10-13H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.504 g/mol  logS: -6.33533  SlogP: 4.56206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535398  Sterimol/B1: 3.18294  Sterimol/B2: 3.80283  Sterimol/B3: 3.82721
  Sterimol/B4: 9.49754  Sterimol/L: 18.9718 
 
 Surface and Volume Properties
  Accessible surface: 714.621  Positive charged surface: 455.143  Negative charged surface: 255.199  Volume: 406.25
  Hydrophobic surface: 657.575  Hydrophilic surface: 57.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.