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COMGENEX-ZINC04781563

 MMsINC code: MMs01160191
Type: Neutral
Formula: C24H25FN2O
SMILES:   Fc1ccccc1-n1c(cc(C(=O)NC2CCCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C24H25FN2O/c1-17-20(24(28)26-19-12-6-3-7-13-19)16-23(18-10-4-2-5-11-18)27(17)22-15-9-8-14-21(22)25/h2,4-5,8-11,14-16,19H,3,6-7,12-13H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.475 g/mol  logS: -6.16679  SlogP: 5.65432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523627  Sterimol/B1: 1.969  Sterimol/B2: 3.38617  Sterimol/B3: 4.09016
  Sterimol/B4: 9.48541  Sterimol/L: 17.6268 
 
 Surface and Volume Properties
  Accessible surface: 654.564  Positive charged surface: 401.972  Negative charged surface: 252.592  Volume: 376.375
  Hydrophobic surface: 618.226  Hydrophilic surface: 36.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.