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COMGENEX-ZINC06775747

MMsINC code: MMs01207941

Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1c(ncnc1N1CCCC1)-c1cc(OCC)ccc1
InChI:   InChI=1/C23H23FN4O2/c1-2-30-19-7-5-6-17(14-19)20-21(22(26-15-25-20)28-12-3-4-13-28)27-23(29)16-8-10-18(24)11-9-16/h5-11,14-15H,2-4,12-13H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=190.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -6.11653  SlogP: 4.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811909  Sterimol/B1: 2.93195  Sterimol/B2: 4.64164  Sterimol/B3: 5.78353
  Sterimol/B4: 8.13691  Sterimol/L: 16.9396 
 
 Surface and Volume Properties
  Accessible surface: 673.046  Positive charged surface: 445.558  Negative charged surface: 224.999  Volume: 381.25
  Hydrophobic surface: 555.811  Hydrophilic surface: 117.235
 
 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.