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COMGENEX-ZINC06712626

 MMsINC code: MMs01191985
Type: Neutral
Formula: C22H25FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H25FN2O/c1-3-12-24-22(26)14-19(16-8-7-9-17(23)13-16)20-15-25(4-2)21-11-6-5-10-18(20)21/h5-11,13,15,19H,3-4,12,14H2,1-2H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.453 g/mol  logS: -4.45194  SlogP: 5.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163253  Sterimol/B1: 3.8509  Sterimol/B2: 3.98249  Sterimol/B3: 5.58035
  Sterimol/B4: 7.56655  Sterimol/L: 16.6132 
 
 Surface and Volume Properties
  Accessible surface: 648.479  Positive charged surface: 415.509  Negative charged surface: 228.225  Volume: 356.5
  Hydrophobic surface: 562.643  Hydrophilic surface: 85.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.