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ASINEX-ZINC00234882

 MMsINC code: MMs00095487
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1ccc(OCC(O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H22ClN3O2/c19-15-4-6-17(7-5-15)24-14-16(23)13-21-9-11-22(12-10-21)18-3-1-2-8-20-18/h1-8,16,23H,9-14H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -2.78861  SlogP: 2.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242416  Sterimol/B1: 3.32659  Sterimol/B2: 3.49039  Sterimol/B3: 3.64006
  Sterimol/B4: 4.79322  Sterimol/L: 21.5409 
 
 Surface and Volume Properties
  Accessible surface: 630.521  Positive charged surface: 411.963  Negative charged surface: 218.558  Volume: 331.375
  Hydrophobic surface: 559.723  Hydrophilic surface: 70.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00095488
ASINEX-ZINC00234882