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COMGENEX-ZINC06801693

 MMsINC code: MMs01211069
Type: Tautomer
Formula: C21H28FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C21H28FN3O3/c1-23-10-12-24(13-11-23)20(27)18-15-28-21(8-3-2-4-9-21)25(18)19(26)16-6-5-7-17(22)14-16/h5-7,14,18H,2-4,8-13,15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=321.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.471 g/mol  logS: -3.65189  SlogP: 2.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1015  Sterimol/B1: 3.22965  Sterimol/B2: 3.67847  Sterimol/B3: 3.95875
  Sterimol/B4: 8.09872  Sterimol/L: 15.4547 
 
 Surface and Volume Properties
  Accessible surface: 571.785  Positive charged surface: 434.321  Negative charged surface: 137.464  Volume: 358.5
  Hydrophobic surface: 542.312  Hydrophilic surface: 29.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01211068
COMGENEX-ZINC06801693