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ASINEX-ZINC04908690

 MMsINC code: MMs00402630
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)CC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C22H26FN3O2/c1-15-10-16(2)12-20(11-15)24-21(27)14-26-8-6-19(7-9-26)25-22(28)17-4-3-5-18(23)13-17/h3-5,10-13,19H,6-9,14H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -5.22053  SlogP: 3.27544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553528  Sterimol/B1: 2.53079  Sterimol/B2: 4.9381  Sterimol/B3: 5.29279
  Sterimol/B4: 5.39552  Sterimol/L: 21.152 
 
 Surface and Volume Properties
  Accessible surface: 686.58  Positive charged surface: 445.637  Negative charged surface: 240.943  Volume: 378.875
  Hydrophobic surface: 616.062  Hydrophilic surface: 70.518
 
 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


MMs00402631
ASINEX-ZINC04908690