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MMsINC code: MMs00714548

Type: Ionized
Formula: C₁₈H₂₂Cl₂N₃O₃+

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C18H21Cl2N3O3/c1-12-15(17(22-26-12)16-13(19)4-2-5-14(16)20)18(24)21-6-3-7-23-8-10-25-11-9-23/h2,4-5H,3,6-11H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.839 kcal/mol

Physical Properties
Molecular Weight: 399.298 g/mol	logS: -4.72126	SlogP: 1.99182	Reactive groups: 0

Topological Properties
Globularity: 0.0640842	Sterimol/B1: 2.33347	Sterimol/B2: 4.19762	Sterimol/B3: 4.73747
Sterimol/B4: 9.7921	Sterimol/L: 16.1443

Surface and Volume Properties
Accessible surface: 646.828	Positive charged surface: 386.283	Negative charged surface: 260.546	Volume: 359.25
Hydrophobic surface: 565.743	Hydrophilic surface: 81.085

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

MMs00714547
CHEMBRIDGE-ZINC02739293