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ENAMINE-ZINC06785080

 MMsINC code: MMs01696142
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.067 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: 0.0684503  Sterimol/B1: 3.09334  Sterimol/B2: 4.24865  Sterimol/B3: 4.69433
  Sterimol/B4: 5.25911  Sterimol/L: 20.4627 
 
 Surface and Volume Properties
  Accessible surface: 680.75  Positive charged surface: 421.646  Negative charged surface: 259.104  Volume: 385.25
  Hydrophobic surface: 608.89  Hydrophilic surface: 71.86
 
 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


MMs01696143
ENAMINE-ZINC06785080