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MMsINC code: MMs03095409

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₃+

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)C[NH+]1CCOCC1

InChI:

InChI=1/C20H23ClN2O3/c1-2-26-19-8-5-16(13-18(19)21)20(24)22-17-6-3-15(4-7-17)14-23-9-11-25-12-10-23/h3-8,13H,2,9-12,14H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9536 kcal/mol

Physical Properties
Molecular Weight: 375.876 g/mol	logS: -4.60529	SlogP: 2.6725	Reactive groups: 0

Topological Properties
Globularity: 0.0337888	Sterimol/B1: 3.77808	Sterimol/B2: 4.29783	Sterimol/B3: 4.43984
Sterimol/B4: 4.71528	Sterimol/L: 22.2711

Surface and Volume Properties
Accessible surface: 668.96	Positive charged surface: 448.143	Negative charged surface: 220.816	Volume: 364
Hydrophobic surface: 570.205	Hydrophilic surface: 98.755

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:

MMs03095408
PUBCHEM-ZINC04165310