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MMsINC code: MMs01725582

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₃+

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)CCOCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2021 kcal/mol

Physical Properties
Molecular Weight: 389.903 g/mol	logS: -4.1554	SlogP: -0.9252	Reactive groups: 0

Topological Properties
Globularity: 0.192386	Sterimol/B1: 2.3842	Sterimol/B2: 4.18667	Sterimol/B3: 4.95088
Sterimol/B4: 10.6137	Sterimol/L: 14.4765

Surface and Volume Properties
Accessible surface: 637.8	Positive charged surface: 406.352	Negative charged surface: 231.448	Volume: 382.625
Hydrophobic surface: 547.469	Hydrophilic surface: 90.331

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

search links for this molecule:

Parent related molecule:

MMs01725581
FDA-ZINC01530911