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MMsINC code: MMs01931740

Type: Ionized
Formula: C₂₂H₂₅ClN₂O₄+2

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(O)c2C[NH+]2CC[NH+](CC2)CCO)C1=O

InChI:

InChI=1/C22H23ClN2O4/c23-16-3-1-15(2-4-16)19-14-29-22-17(21(19)28)5-6-20(27)18(22)13-25-9-7-24(8-10-25)11-12-26/h1-6,14,26-27H,7-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.455 kcal/mol

Physical Properties
Molecular Weight: 416.905 g/mol	logS: -4.29848	SlogP: 0.2039	Reactive groups: 1

Topological Properties
Globularity: 0.0760537	Sterimol/B1: 2.65902	Sterimol/B2: 4.05228	Sterimol/B3: 5.50704
Sterimol/B4: 6.46534	Sterimol/L: 20.6731

Surface and Volume Properties
Accessible surface: 677.502	Positive charged surface: 429.887	Negative charged surface: 247.615	Volume: 387
Hydrophobic surface: 548.028	Hydrophilic surface: 129.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs01931739
IBS-ZINC05215450