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ENAMINE-ZINC04207408

 MMsINC code: MMs01535003
Type: Tautomer
Formula: C10H14FN
SMILES:   Fc1ccc(cc1)C(N)C(C)C
InChI:   InChI=1/C10H14FN/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10H,12H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.227 g/mol  logS: -2.07553  SlogP: 2.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166437  Sterimol/B1: 2.90925  Sterimol/B2: 3.20703  Sterimol/B3: 3.7325
  Sterimol/B4: 3.73421  Sterimol/L: 11.3699 
 
 Surface and Volume Properties
  Accessible surface: 367.819  Positive charged surface: 225.589  Negative charged surface: 142.231  Volume: 177.25
  Hydrophobic surface: 283.161  Hydrophilic surface: 84.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01535002
ENAMINE-ZINC04207408