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ASINEX-ZINC00293006

 MMsINC code: MMs00111227
Type: Neutral
Formula: C15H16FNO
SMILES:   Fc1cc(ccc1)CNCc1ccc(OC)cc1
InChI:   InChI=1/C15H16FNO/c1-18-15-7-5-12(6-8-15)10-17-11-13-3-2-4-14(16)9-13/h2-9,17H,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.297 g/mol  logS: -3.23864  SlogP: 3.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952077  Sterimol/B1: 3.02263  Sterimol/B2: 3.21568  Sterimol/B3: 4.52625
  Sterimol/B4: 5.25585  Sterimol/L: 15.7683 
 
 Surface and Volume Properties
  Accessible surface: 504.546  Positive charged surface: 322.991  Negative charged surface: 181.555  Volume: 247.5
  Hydrophobic surface: 469.397  Hydrophilic surface: 35.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00111228
ASINEX-ZINC00293006