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MMsINC code: MMs00140466

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1

InChI:

InChI=1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.295 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -4.49195	SlogP: 5.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0364485	Sterimol/B1: 2.25767	Sterimol/B2: 3.90948	Sterimol/B3: 4.40013
Sterimol/B4: 5.63201	Sterimol/L: 18.7336

Surface and Volume Properties
Accessible surface: 606.939	Positive charged surface: 369.914	Negative charged surface: 232.065	Volume: 343.75
Hydrophobic surface: 492.601	Hydrophilic surface: 114.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs00140467
ASINEX-ZINC00608172