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MMsINC code: MMs00845836

Type: Ionized
Formula: C₁₉H₂₉ClN₃O+

SMILES:

Clc1ccc(cc1)C(N1CC[NH+](CC1)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H28ClN3O/c1-22-11-13-23(14-12-22)18(15-7-9-16(20)10-8-15)19(24)21-17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9733 kcal/mol

Physical Properties
Molecular Weight: 350.914 g/mol	logS: -3.65667	SlogP: 1.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0814076	Sterimol/B1: 2.5306	Sterimol/B2: 3.64742	Sterimol/B3: 3.91474
Sterimol/B4: 11.4422	Sterimol/L: 15.8184

Surface and Volume Properties
Accessible surface: 633.595	Positive charged surface: 470.909	Negative charged surface: 162.686	Volume: 354.5
Hydrophobic surface: 560.92	Hydrophilic surface: 72.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00845835
CHEMDIV-ZINC00246684