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IFLAB-ZINC04850787

 MMsINC code: MMs02064735
Type: Ionized
Formula: C22H29ClN3O+
SMILES:   Clc1ccc(cc1)CC(=O)NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H28ClN3O/c1-17-3-7-19(8-4-17)21(26-13-11-25(2)12-14-26)16-24-22(27)15-18-5-9-20(23)10-6-18/h3-10,21H,11-16H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.947 g/mol  logS: -4.48882  SlogP: 1.97419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942578  Sterimol/B1: 2.03287  Sterimol/B2: 3.82909  Sterimol/B3: 4.48392
  Sterimol/B4: 11.0217  Sterimol/L: 18.0052 
 
 Surface and Volume Properties
  Accessible surface: 688.098  Positive charged surface: 468.008  Negative charged surface: 220.09  Volume: 396.125
  Hydrophobic surface: 642.879  Hydrophilic surface: 45.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02064734
IFLAB-ZINC04850787