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CHEMBRIDGE-ZINC02178159

 MMsINC code: MMs00703562
Type: Tautomer
Formula: C14H17FN2
SMILES:   Fc1ccccc1CCNCc1n(ccc1)C
InChI:   InChI=1/C14H17FN2/c1-17-10-4-6-13(17)11-16-9-8-12-5-2-3-7-14(12)15/h2-7,10,16H,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.302 g/mol  logS: -1.73988  SlogP: 3.12207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389853  Sterimol/B1: 1.97904  Sterimol/B2: 3.04531  Sterimol/B3: 3.17507
  Sterimol/B4: 6.04514  Sterimol/L: 15.5462 
 
 Surface and Volume Properties
  Accessible surface: 489.096  Positive charged surface: 316.047  Negative charged surface: 173.048  Volume: 243.25
  Hydrophobic surface: 444.333  Hydrophilic surface: 44.763
 
 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:


MMs00703561
CHEMBRIDGE-ZINC02178159