MMsINC Database Search


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MMsINC code: MMs00643140

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(Nc2cc3OCCOc3cc2)c2c(n1)cccc2

InChI:

InChI=1/C22H16ClN3O2/c23-17-7-3-1-5-15(17)21-25-18-8-4-2-6-16(18)22(26-21)24-14-9-10-19-20(13-14)28-12-11-27-19/h1-10,13H,11-12H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.472 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -7.73555	SlogP: 5.465	Reactive groups: 0

Topological Properties
Globularity: 0.036263	Sterimol/B1: 2.56211	Sterimol/B2: 3.24118	Sterimol/B3: 3.46416
Sterimol/B4: 11.4917	Sterimol/L: 15.6143

Surface and Volume Properties
Accessible surface: 606.343	Positive charged surface: 367.125	Negative charged surface: 228.235	Volume: 348.75
Hydrophobic surface: 545.799	Hydrophilic surface: 60.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.