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CHEMDIV-ZINC06950496

 MMsINC code: MMs01068297
Type: Neutral
Formula: C9H13FN+
SMILES:   Fc1ccc(cc1)C([NH2+]C)C
InChI:   InChI=1/C9H12FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.208 g/mol  logS: -1.72318  SlogP: 1.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164601  Sterimol/B1: 2.38092  Sterimol/B2: 2.38722  Sterimol/B3: 4.4173
  Sterimol/B4: 4.69012  Sterimol/L: 11.2821 
 
 Surface and Volume Properties
  Accessible surface: 358.379  Positive charged surface: 244.353  Negative charged surface: 114.025  Volume: 164.5
  Hydrophobic surface: 289.947  Hydrophilic surface: 68.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01068298
CHEMDIV-ZINC06950496