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ASINEX-ZINC04488507

 MMsINC code: MMs00342210
Type: Ionized
Formula: C20H25FNO3+
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)C[NH2+]CC1OCCC1
InChI:   InChI=1/C20H24FNO3/c1-23-20-11-16(12-22-13-18-3-2-10-24-18)6-9-19(20)25-14-15-4-7-17(21)8-5-15/h4-9,11,18,22H,2-3,10,12-14H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.422 g/mol  logS: -3.95965  SlogP: 3.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636611  Sterimol/B1: 2.04385  Sterimol/B2: 3.47518  Sterimol/B3: 4.62683
  Sterimol/B4: 8.35507  Sterimol/L: 19.6372 
 
 Surface and Volume Properties
  Accessible surface: 664.286  Positive charged surface: 488.091  Negative charged surface: 176.195  Volume: 345.375
  Hydrophobic surface: 621.252  Hydrophilic surface: 43.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00342209
ASINEX-ZINC04488507