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ASINEX-ZINC00241200

 MMsINC code: MMs00097241
Type: Tautomer
Formula: C18H17FN2
SMILES:   Fc1cc(ccc1)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C18H17FN2/c19-14-5-3-4-13(10-14)11-21-9-8-16-15-6-1-2-7-17(15)20-18(16)12-21/h1-7,10,20H,8-9,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.346 g/mol  logS: -3.9459  SlogP: 4.39807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087521  Sterimol/B1: 3.35803  Sterimol/B2: 4.23454  Sterimol/B3: 4.41438
  Sterimol/B4: 4.80112  Sterimol/L: 14.8635 
 
 Surface and Volume Properties
  Accessible surface: 517.03  Positive charged surface: 313.948  Negative charged surface: 197.239  Volume: 275.25
  Hydrophobic surface: 477.483  Hydrophilic surface: 39.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00097240
ASINEX-ZINC00241200