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ASINEX-ZINC00705053

 MMsINC code: MMs00149315
Type: Ionized
Formula: C21H19ClN3O4-
SMILES:   Clc1ccc(N2CCN(CC2)C2CC(=O)N(C2=O)c2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C21H20ClN3O4/c22-15-3-7-16(8-4-15)23-9-11-24(12-10-23)18-13-19(26)25(20(18)27)17-5-1-14(2-6-17)21(28)29/h1-8,18H,9-13H2,(H,28,29)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.853 g/mol  logS: -4.63167  SlogP: 1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190409  Sterimol/B1: 2.70699  Sterimol/B2: 2.74819  Sterimol/B3: 3.846
  Sterimol/B4: 6.42572  Sterimol/L: 22.3414 
 
 Surface and Volume Properties
  Accessible surface: 649.773  Positive charged surface: 339.618  Negative charged surface: 310.155  Volume: 370
  Hydrophobic surface: 484.31  Hydrophilic surface: 165.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00149314
ASINEX-ZINC00705053