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ASINEX-ZINC04998080

 MMsINC code: MMs00427429
Type: Ionized
Formula: C21H21ClFN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-11-16(12-24-13-18-4-2-3-9-25-18)10-19(22)21(20)27-14-15-5-7-17(23)8-6-15/h2-11,24H,12-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.862 g/mol  logS: -4.6616  SlogP: 4.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556175  Sterimol/B1: 2.43696  Sterimol/B2: 2.51895  Sterimol/B3: 5.2861
  Sterimol/B4: 7.56155  Sterimol/L: 20.5646 
 
 Surface and Volume Properties
  Accessible surface: 676.922  Positive charged surface: 432.912  Negative charged surface: 244.01  Volume: 368
  Hydrophobic surface: 632.555  Hydrophilic surface: 44.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00427428
ASINEX-ZINC04998080