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COMGENEX-ZINC06696916

 MMsINC code: MMs01188818
Type: Neutral
Formula: C22H22FN3O4
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
InChI:   InChI=1/C22H22FN3O4/c23-16-4-1-3-14(11-16)21(27)24-9-8-20-25-18-12-15(22(28)29)6-7-19(18)26(20)13-17-5-2-10-30-17/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2,(H,24,27)(H,28,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.433 g/mol  logS: -4.46531  SlogP: 3.29147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701079  Sterimol/B1: 2.74048  Sterimol/B2: 4.9571  Sterimol/B3: 4.96532
  Sterimol/B4: 7.04201  Sterimol/L: 20.1288 
 
 Surface and Volume Properties
  Accessible surface: 687.247  Positive charged surface: 421.512  Negative charged surface: 265.735  Volume: 376.75
  Hydrophobic surface: 524.769  Hydrophilic surface: 162.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01188819
COMGENEX-ZINC06696916