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COMGENEX-ZINC06711148

 MMsINC code: MMs01191267
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H26FN3O3/c1-16-8-10-23(11-9-16)27(22(29)18-4-6-19(24)7-5-18)20(15-30-23)21(28)26-14-17-3-2-12-25-13-17/h2-7,12-13,16,20H,8-11,14-15H2,1H3,(H,26,28)/t16-,20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=374.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.73613  SlogP: 3.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595664  Sterimol/B1: 2.40558  Sterimol/B2: 3.32986  Sterimol/B3: 4.27659
  Sterimol/B4: 9.40625  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 647.858  Positive charged surface: 435.582  Negative charged surface: 212.276  Volume: 380.125
  Hydrophobic surface: 553.749  Hydrophilic surface: 94.109
 
 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.