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COMGENEX-ZINC06766419

 MMsINC code: MMs01201893
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(N2C(=O)c3c(N(C(CC)C(=O)NCCC)C2=O)cccc3)cc1
InChI:   InChI=1/C21H22FN3O3/c1-3-13-23-19(26)17(4-2)25-18-8-6-5-7-16(18)20(27)24(21(25)28)15-11-9-14(22)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -5.07529  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180765  Sterimol/B1: 2.63907  Sterimol/B2: 4.82261  Sterimol/B3: 6.44281
  Sterimol/B4: 8.71078  Sterimol/L: 15.2139 
 
 Surface and Volume Properties
  Accessible surface: 649.667  Positive charged surface: 383.833  Negative charged surface: 265.834  Volume: 359.625
  Hydrophobic surface: 536.001  Hydrophilic surface: 113.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.