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COMGENEX-ZINC06773262

 MMsINC code: MMs01205158
Type: Neutral
Formula: C22H26FN3O4
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCN(CC2)C(=O)C1CC1)C(=O)NC1CC1
InChI:   InChI=1/C22H26FN3O4/c23-16-5-3-15(4-6-16)21(29)26-18(19(27)24-17-7-8-17)13-30-22(26)9-11-25(12-10-22)20(28)14-1-2-14/h3-6,14,17-18H,1-2,7-13H2,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.465 g/mol  logS: -3.72021  SlogP: 1.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747068  Sterimol/B1: 3.36008  Sterimol/B2: 3.45351  Sterimol/B3: 4.25113
  Sterimol/B4: 7.78086  Sterimol/L: 17.4723 
 
 Surface and Volume Properties
  Accessible surface: 624.013  Positive charged surface: 404.839  Negative charged surface: 219.174  Volume: 379
  Hydrophobic surface: 485.719  Hydrophilic surface: 138.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.