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ASINEX-ZINC04981507

 MMsINC code: MMs00421279
Type: Neutral
Formula: C20H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)C)CCN(CC1)CC(=O)NCc1occc1
InChI:   InChI=1/C20H24FN3O3/c1-15(25)23-20(16-4-6-17(21)7-5-16)8-10-24(11-9-20)14-19(26)22-13-18-3-2-12-27-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.428 g/mol  logS: -3.97566  SlogP: 2.7402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635241  Sterimol/B1: 1.969  Sterimol/B2: 2.80589  Sterimol/B3: 4.98317
  Sterimol/B4: 8.53913  Sterimol/L: 19.6818 
 
 Surface and Volume Properties
  Accessible surface: 639.492  Positive charged surface: 391.597  Negative charged surface: 247.895  Volume: 352.75
  Hydrophobic surface: 550.466  Hydrophilic surface: 89.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00421280
ASINEX-ZINC04981507