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COMGENEX-ZINC06776240

 MMsINC code: MMs01208452
Type: Neutral
Formula: C22H23FN4OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1F)C
InChI:   InChI=1/C22H23FN4OS/c1-15-18(14-17-6-3-4-7-19(17)23)21(25-16(2)24-15)26-9-11-27(12-10-26)22(28)20-8-5-13-29-20/h3-8,13H,9-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=157.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -4.71999  SlogP: 3.84721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151309  Sterimol/B1: 2.60777  Sterimol/B2: 5.73488  Sterimol/B3: 6.12588
  Sterimol/B4: 6.58712  Sterimol/L: 16.8224 
 
 Surface and Volume Properties
  Accessible surface: 643.901  Positive charged surface: 399.434  Negative charged surface: 244.467  Volume: 381.625
  Hydrophobic surface: 577.353  Hydrophilic surface: 66.548
 
 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.