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MMsINC code: MMs03334667

Type: Neutral
Formula: C₂₁H₂₂ClN₃

SMILES:

Clc1cc2c(nc(N)c(CN3CCCCC3)c2-c2ccccc2)cc1

InChI:

InChI=1/C21H22ClN3/c22-16-9-10-19-17(13-16)20(15-7-3-1-4-8-15)18(21(23)24-19)14-25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7841 kcal/mol

Physical Properties
Molecular Weight: 351.881 g/mol	logS: -5.79183	SlogP: 5.3897	Reactive groups: 0

Topological Properties
Globularity: 0.17699	Sterimol/B1: 2.55212	Sterimol/B2: 3.81583	Sterimol/B3: 3.85407
Sterimol/B4: 9.48153	Sterimol/L: 14.6257

Surface and Volume Properties
Accessible surface: 582.283	Positive charged surface: 359.177	Negative charged surface: 217.538	Volume: 344.25
Hydrophobic surface: 508.648	Hydrophilic surface: 73.635

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

MMs03334668
PUBCHEM-ZINC05647870