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ASINEX-ZINC04413445

 MMsINC code: MMs00334212
Type: Neutral
Formula: C17H20ClN3O3
SMILES:   Clc1cc(cc(OCC)c1OCC(=O)N)CNCc1cccnc1
InChI:   InChI=1/C17H20ClN3O3/c1-2-23-15-7-13(6-14(18)17(15)24-11-16(19)22)10-21-9-12-4-3-5-20-8-12/h3-8,21H,2,9-11H2,1H3,(H2,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.818 g/mol  logS: -3.07596  SlogP: 2.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065236  Sterimol/B1: 2.44608  Sterimol/B2: 3.70927  Sterimol/B3: 4.01218
  Sterimol/B4: 9.49097  Sterimol/L: 18.2381 
 
 Surface and Volume Properties
  Accessible surface: 640.554  Positive charged surface: 426.79  Negative charged surface: 213.764  Volume: 325.875
  Hydrophobic surface: 454.582  Hydrophilic surface: 185.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00334213
ASINEX-ZINC04413445