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ASINEX-ZINC02729709

 MMsINC code: MMs00276901
Type: Neutral
Formula: C18H22FNO2
SMILES:   Fc1cc(ccc1)CCNCc1cc(OCC)c(OC)cc1
InChI:   InChI=1/C18H22FNO2/c1-3-22-18-12-15(7-8-17(18)21-2)13-20-10-9-14-5-4-6-16(19)11-14/h4-8,11-12,20H,3,9-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.377 g/mol  logS: -3.6777  SlogP: 3.83167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292702  Sterimol/B1: 2.4666  Sterimol/B2: 2.85984  Sterimol/B3: 3.42055
  Sterimol/B4: 8.32155  Sterimol/L: 18.082 
 
 Surface and Volume Properties
  Accessible surface: 606.219  Positive charged surface: 417.915  Negative charged surface: 188.304  Volume: 306.25
  Hydrophobic surface: 546.383  Hydrophilic surface: 59.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00276902
ASINEX-ZINC02729709