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PUBCHEM-ZINC05624853

 MMsINC code: MMs03327379
Type: Neutral
Formula: C19H22FN3O
SMILES:   Fc1ccc(cc1)C1(NC(=O)C)CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C19H22FN3O/c1-15(24)22-19(16-5-7-17(20)8-6-16)9-12-23(13-10-19)14-18-4-2-3-11-21-18/h2-8,11H,9-10,12-14H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.403 g/mol  logS: -2.9463  SlogP: 3.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138899  Sterimol/B1: 2.07383  Sterimol/B2: 2.94839  Sterimol/B3: 5.48204
  Sterimol/B4: 8.69745  Sterimol/L: 15.4846 
 
 Surface and Volume Properties
  Accessible surface: 567.051  Positive charged surface: 370.966  Negative charged surface: 196.085  Volume: 320.375
  Hydrophobic surface: 522.169  Hydrophilic surface: 44.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03327380
PUBCHEM-ZINC05624853