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ASINEX-ZINC04974187

 MMsINC code: MMs00419477
Type: Neutral
Formula: C18H21ClN2O3
SMILES:   Clc1ccc(NC(=O)C(N(CCO)CCO)c2ccccc2)cc1
InChI:   InChI=1/C18H21ClN2O3/c19-15-6-8-16(9-7-15)20-18(24)17(14-4-2-1-3-5-14)21(10-12-22)11-13-23/h1-9,17,22-23H,10-13H2,(H,20,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -3.58197  SlogP: 2.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194297  Sterimol/B1: 2.53168  Sterimol/B2: 3.7928  Sterimol/B3: 4.34745
  Sterimol/B4: 9.47408  Sterimol/L: 15.7707 
 
 Surface and Volume Properties
  Accessible surface: 587.473  Positive charged surface: 366.927  Negative charged surface: 220.545  Volume: 326.875
  Hydrophobic surface: 493.633  Hydrophilic surface: 93.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00419478
ASINEX-ZINC04974187