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ASINEX-ZINC04887934

 MMsINC code: MMs00394684
Type: Neutral
Formula: C22H25F2N3O
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3ccc(F)cc3)CC1CCC2
InChI:   InChI=1/C22H25F2N3O/c23-16-6-4-15(5-7-16)14-27-20-2-1-3-21(27)13-19(12-20)26-22(28)25-18-10-8-17(24)9-11-18/h4-11,19-21H,1-3,12-14H2,(H2,25,26,28)/t19-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.458 g/mol  logS: -4.99047  SlogP: 4.9384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841976  Sterimol/B1: 3.17922  Sterimol/B2: 4.454  Sterimol/B3: 4.98537
  Sterimol/B4: 6.71911  Sterimol/L: 17.0612 
 
 Surface and Volume Properties
  Accessible surface: 633.464  Positive charged surface: 392.607  Negative charged surface: 240.857  Volume: 362.625
  Hydrophobic surface: 571.346  Hydrophilic surface: 62.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394685
ASINEX-ZINC04887934