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ASINEX-ZINC04488623

 MMsINC code: MMs00342429
Type: Ionized
Formula: C21H28FN2O3+
SMILES:   Fc1ccccc1COc1c(cccc1OC)C[NH2+]CCN1CCOCC1
InChI:   InChI=1/C21H27FN2O3/c1-25-20-8-4-6-17(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-18-5-2-3-7-19(18)22/h2-8,23H,9-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.464 g/mol  logS: -3.454  SlogP: 2.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119686  Sterimol/B1: 2.15241  Sterimol/B2: 4.33539  Sterimol/B3: 6.0188
  Sterimol/B4: 6.12  Sterimol/L: 16.0081 
 
 Surface and Volume Properties
  Accessible surface: 620.474  Positive charged surface: 487.304  Negative charged surface: 133.169  Volume: 375.625
  Hydrophobic surface: 570.02  Hydrophilic surface: 50.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00342428
ASINEX-ZINC04488623