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MMsINC code: MMs00558519

Type: Ionized
Formula: C₂₂H₂₆ClN₂O₃+

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCC(CC1)(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C22H25ClN2O3/c1-2-28-21(27)22(17-8-4-3-5-9-17)12-14-25(15-13-22)16-20(26)24-19-11-7-6-10-18(19)23/h3-11H,2,12-16H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2632 kcal/mol

Physical Properties
Molecular Weight: 401.914 g/mol	logS: -5.06101	SlogP: 2.4583	Reactive groups: 0

Topological Properties
Globularity: 0.101804	Sterimol/B1: 2.49867	Sterimol/B2: 3.0749	Sterimol/B3: 5.61211
Sterimol/B4: 9.24523	Sterimol/L: 18.4775

Surface and Volume Properties
Accessible surface: 687.225	Positive charged surface: 412.169	Negative charged surface: 275.056	Volume: 392.5
Hydrophobic surface: 594.932	Hydrophilic surface: 92.293

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:

MMs00558518
CHEMBLOCK-ZINC04576996