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CHEMDIV-ZINC06894820

 MMsINC code: MMs01056732
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccc(NC(=O)C2CC3N(CCC3)C23c2c(N(C)C3=O)cccc2)cc1
InChI:   InChI=1/C22H22FN3O2/c1-25-19-7-3-2-6-17(19)22(21(25)28)18(13-16-5-4-12-26(16)22)20(27)24-15-10-8-14(23)9-11-15/h2-3,6-11,16,18H,4-5,12-13H2,1H3,(H,24,27)/t16-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.45215  SlogP: 3.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228211  Sterimol/B1: 2.34279  Sterimol/B2: 5.01636  Sterimol/B3: 6.74085
  Sterimol/B4: 6.9519  Sterimol/L: 15.0947 
 
 Surface and Volume Properties
  Accessible surface: 589.42  Positive charged surface: 380.364  Negative charged surface: 209.057  Volume: 352.75
  Hydrophobic surface: 552.76  Hydrophilic surface: 36.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056733
CHEMDIV-ZINC06894820