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IFLAB-ZINC05152987

 MMsINC code: MMs02074409
Type: Ionized
Formula: C22H21ClFN2O2+
SMILES:   Clc1cccc(F)c1C(=O)NCC([NH+]1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H20ClFN2O2/c23-17-7-3-8-18(24)21(17)22(27)25-13-19(20-9-4-12-28-20)26-11-10-15-5-1-2-6-16(15)14-26/h1-9,12,19H,10-11,13-14H2,(H,25,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.873 g/mol  logS: -5.90502  SlogP: 3.54627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160503  Sterimol/B1: 2.50027  Sterimol/B2: 4.09865  Sterimol/B3: 4.27541
  Sterimol/B4: 10.6662  Sterimol/L: 14.4939 
 
 Surface and Volume Properties
  Accessible surface: 643.496  Positive charged surface: 353.313  Negative charged surface: 290.183  Volume: 370
  Hydrophobic surface: 614.885  Hydrophilic surface: 28.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02074408
IFLAB-ZINC05152987