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COMGENEX-ZINC06837387

MMsINC code: MMs01215699

Type: Neutral
Formula: C23H23FN4O
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)c1nc(nc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H23FN4O/c1-16-6-8-18(9-7-16)22-25-17(2)14-21(26-22)27-10-12-28(13-11-27)23(29)19-4-3-5-20(24)15-19/h3-9,14-15H,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.462 g/mol  logS: -6.27768  SlogP: 3.86194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539201  Sterimol/B1: 2.48103  Sterimol/B2: 3.5533  Sterimol/B3: 4.96643
  Sterimol/B4: 9.19431  Sterimol/L: 19.1202 
 
 Surface and Volume Properties
  Accessible surface: 675.146  Positive charged surface: 412.485  Negative charged surface: 256.854  Volume: 378.125
  Hydrophobic surface: 610.496  Hydrophilic surface: 64.65
 
 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.