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ASINEX-ZINC04413595

 MMsINC code: MMs00334365
Type: Ionized
Formula: C21H21ClFN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-11-17(13-25-12-15-6-8-24-9-7-15)10-19(22)21(20)27-14-16-2-4-18(23)5-3-16/h2-11,25H,12-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.862 g/mol  logS: -4.50868  SlogP: 4.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567742  Sterimol/B1: 2.27243  Sterimol/B2: 3.92192  Sterimol/B3: 3.95174
  Sterimol/B4: 8.37416  Sterimol/L: 19.4499 
 
 Surface and Volume Properties
  Accessible surface: 671.447  Positive charged surface: 438.612  Negative charged surface: 232.835  Volume: 364.625
  Hydrophobic surface: 610.049  Hydrophilic surface: 61.398
 
 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:


MMs00334364
ASINEX-ZINC04413595