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FDA-ZINC03800706

 MMsINC code: MMs01725913
Type: Neutral
Formula: C20H21FN2O
SMILES:   Fc1ccc(cc1)C1(OCc2c1ccc(c2)C#N)CCCN(C)C
InChI:   InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.399 g/mol  logS: -4.33872  SlogP: 4.39088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163526  Sterimol/B1: 3.88621  Sterimol/B2: 4.67658  Sterimol/B3: 4.84286
  Sterimol/B4: 6.32156  Sterimol/L: 16.7664 
 
 Surface and Volume Properties
  Accessible surface: 576.926  Positive charged surface: 392.717  Negative charged surface: 184.209  Volume: 326.875
  Hydrophobic surface: 477.826  Hydrophilic surface: 99.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01725914
FDA-ZINC03800706