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COMGENEX-ZINC06711416

 MMsINC code: MMs01191394
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C23H26FN3O3/c1-16-9-11-23(12-10-16)27(22(29)18-7-2-3-8-19(18)24)20(15-30-23)21(28)26-14-17-6-4-5-13-25-17/h2-8,13,16,20H,9-12,14-15H2,1H3,(H,26,28)/t16-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.88905  SlogP: 3.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100638  Sterimol/B1: 3.36923  Sterimol/B2: 3.95211  Sterimol/B3: 4.39564
  Sterimol/B4: 9.1954  Sterimol/L: 17.2193 
 
 Surface and Volume Properties
  Accessible surface: 669.318  Positive charged surface: 446.644  Negative charged surface: 222.673  Volume: 391.375
  Hydrophobic surface: 590.258  Hydrophilic surface: 79.06
 
 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.