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ASINEX-ZINC05017409

 MMsINC code: MMs00436547
Type: Neutral
Formula: C21H28ClN3O2
SMILES:   Clc1nc2c(cc(OC)cc2)c(N2CCCCC2)c1CNCC1OCCC1
InChI:   InChI=1/C21H28ClN3O2/c1-26-15-7-8-19-17(12-15)20(25-9-3-2-4-10-25)18(21(22)24-19)14-23-13-16-6-5-11-27-16/h7-8,12,16,23H,2-6,9-11,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.927 g/mol  logS: -4.18643  SlogP: 4.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947793  Sterimol/B1: 2.71504  Sterimol/B2: 4.87746  Sterimol/B3: 5.3955
  Sterimol/B4: 6.97803  Sterimol/L: 17.9421 
 
 Surface and Volume Properties
  Accessible surface: 657.892  Positive charged surface: 479.8  Negative charged surface: 174.082  Volume: 374.875
  Hydrophobic surface: 587.919  Hydrophilic surface: 69.973
 
 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


MMs00436548
ASINEX-ZINC05017409