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ENAMINE-ZINC06785085

 MMsINC code: MMs01696144
Type: Neutral
Formula: C21H25ClFN2O3+
SMILES:   Clc1ccc(OCC(=O)NCC([NH+]2CCOCC2)c2ccc(F)cc2)cc1C
InChI:   InChI=1/C21H24ClFN2O3/c1-15-12-18(6-7-19(15)22)28-14-21(26)24-13-20(25-8-10-27-11-9-25)16-2-4-17(23)5-3-16/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.893 g/mol  logS: -4.73045  SlogP: 2.03442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095866  Sterimol/B1: 2.17219  Sterimol/B2: 5.30677  Sterimol/B3: 5.32115
  Sterimol/B4: 6.31659  Sterimol/L: 18.8651 
 
 Surface and Volume Properties
  Accessible surface: 683.188  Positive charged surface: 429.64  Negative charged surface: 253.548  Volume: 383.75
  Hydrophobic surface: 613.445  Hydrophilic surface: 69.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01696145
ENAMINE-ZINC06785085