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ASINEX-ZINC05019957

 MMsINC code: MMs00438019
Type: Ionized
Formula: C21H27ClFN2O3+
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)CNCC[NH+]1CCOCC1
InChI:   InChI=1/C21H26ClFN2O3/c1-26-20-13-17(14-24-6-7-25-8-10-27-11-9-25)12-19(22)21(20)28-15-16-2-4-18(23)5-3-16/h2-5,12-13,24H,6-11,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.909 g/mol  logS: -4.18829  SlogP: 2.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313637  Sterimol/B1: 2.30696  Sterimol/B2: 3.54299  Sterimol/B3: 3.71767
  Sterimol/B4: 8.32  Sterimol/L: 22.3041 
 
 Surface and Volume Properties
  Accessible surface: 718.612  Positive charged surface: 508.356  Negative charged surface: 210.256  Volume: 391.5
  Hydrophobic surface: 643.415  Hydrophilic surface: 75.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00438018
ASINEX-ZINC05019957