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IBS-ZINC05253857

 MMsINC code: MMs01935242
Type: Neutral
Formula: C17H21FN2O
SMILES:   Fc1cc2c([nH]cc2C(=O)CN2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C17H21FN2O/c1-11-5-12(2)9-20(8-11)10-17(21)15-7-19-16-4-3-13(18)6-14(15)16/h3-4,6-7,11-12,19H,5,8-10H2,1-2H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.366 g/mol  logS: -3.33025  SlogP: 3.4676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406868  Sterimol/B1: 2.25883  Sterimol/B2: 2.4972  Sterimol/B3: 3.88924
  Sterimol/B4: 6.66207  Sterimol/L: 16.1805 
 
 Surface and Volume Properties
  Accessible surface: 524.362  Positive charged surface: 342.537  Negative charged surface: 176.419  Volume: 285.25
  Hydrophobic surface: 424.854  Hydrophilic surface: 99.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01935243
IBS-ZINC05253857