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ASINEX-ZINC04908649

 MMsINC code: MMs00402598
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C22H26FN3O2/c1-15-5-3-8-20(16(15)2)25-21(27)14-26-11-9-19(10-12-26)24-22(28)17-6-4-7-18(23)13-17/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -4.90708  SlogP: 3.27544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330096  Sterimol/B1: 3.8862  Sterimol/B2: 4.17587  Sterimol/B3: 4.20713
  Sterimol/B4: 5.76863  Sterimol/L: 21.3941 
 
 Surface and Volume Properties
  Accessible surface: 675.723  Positive charged surface: 427.355  Negative charged surface: 248.368  Volume: 372.75
  Hydrophobic surface: 608.758  Hydrophilic surface: 66.965
 
 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


MMs00402599
ASINEX-ZINC04908649