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MMsINC code: MMs00767136

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc(NC(=O)N2CC[NH+](CC2)CCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-26-19-8-7-17(21)15-18(19)22-20(25)24-13-11-23(12-14-24)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5693 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -3.95858	SlogP: 2.32367	Reactive groups: 0

Topological Properties
Globularity: 0.0613918	Sterimol/B1: 2.13133	Sterimol/B2: 2.76631	Sterimol/B3: 5.58272
Sterimol/B4: 7.60887	Sterimol/L: 19.8935

Surface and Volume Properties
Accessible surface: 671.042	Positive charged surface: 446.833	Negative charged surface: 224.209	Volume: 365.5
Hydrophobic surface: 611.83	Hydrophilic surface: 59.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Parent related molecule:

MMs00767135
CHEMBRIDGE-ZINC04271937