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ASINEX-ZINC01343481

 MMsINC code: MMs00240955
Type: Neutral
Formula: C17H21Cl2N3O3
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)NCC2OCCC2)ccc1Cl
InChI:   InChI=1/C17H21Cl2N3O3/c18-13-6-5-11(9-14(13)19)21-17(24)22-7-1-4-15(22)16(23)20-10-12-3-2-8-25-12/h5-6,9,12,15H,1-4,7-8,10H2,(H,20,23)(H,21,24)/t12-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.279 g/mol  logS: -4.21075  SlogP: 3.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465923  Sterimol/B1: 2.28118  Sterimol/B2: 4.81539  Sterimol/B3: 4.84851
  Sterimol/B4: 7.83372  Sterimol/L: 17.9259 
 
 Surface and Volume Properties
  Accessible surface: 641.941  Positive charged surface: 398.087  Negative charged surface: 243.855  Volume: 340.875
  Hydrophobic surface: 577.257  Hydrophilic surface: 64.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.