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MMsINC code: MMs00915882

Type: Ionized
Formula: C₁₉H₂₅ClN₃O₃+

SMILES:

Clc1cc2OC(=O)N(c2cc1)CC(=O)N1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C19H24ClN3O3/c20-14-6-7-16-17(12-14)26-19(25)23(16)13-18(24)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1481 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.35072	SlogP: 1.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0533896	Sterimol/B1: 3.12911	Sterimol/B2: 3.24362	Sterimol/B3: 4.09207
Sterimol/B4: 5.30511	Sterimol/L: 20.0031

Surface and Volume Properties
Accessible surface: 627.71	Positive charged surface: 414.948	Negative charged surface: 212.762	Volume: 356.625
Hydrophobic surface: 514.995	Hydrophilic surface: 112.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00915881
CHEMDIV-ZINC03662078