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CHEMBRIDGE-ZINC04996370

 MMsINC code: MMs00823892
Type: Tautomer
Formula: C13H17F2N
SMILES:   Fc1cccc(F)c1CN1CCCCC1C
InChI:   InChI=1/C13H17F2N/c1-10-5-2-3-8-16(10)9-11-12(14)6-4-7-13(11)15/h4,6-7,10H,2-3,5,8-9H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.282 g/mol  logS: -2.92765  SlogP: 3.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138735  Sterimol/B1: 1.969  Sterimol/B2: 3.22795  Sterimol/B3: 3.45788
  Sterimol/B4: 6.75005  Sterimol/L: 12.1611 
 
 Surface and Volume Properties
  Accessible surface: 423.496  Positive charged surface: 278.045  Negative charged surface: 145.451  Volume: 220.25
  Hydrophobic surface: 398.737  Hydrophilic surface: 24.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00823891
CHEMBRIDGE-ZINC04996370