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CHEMDIV-ZINC06950483

 MMsINC code: MMs01068292
Type: Neutral
Formula: C9H12FN
SMILES:   Fc1ccc(NCCC)cc1
InChI:   InChI=1/C9H12FN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.2 g/mol  logS: -2.0053  SlogP: 2.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251933  Sterimol/B1: 2.37549  Sterimol/B2: 2.37621  Sterimol/B3: 3.51631
  Sterimol/B4: 4.28291  Sterimol/L: 12.7514 
 
 Surface and Volume Properties
  Accessible surface: 367.194  Positive charged surface: 230.098  Negative charged surface: 137.096  Volume: 159.75
  Hydrophobic surface: 324.254  Hydrophilic surface: 42.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.