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MMsINC code: MMs00438017

Type: Ionized
Formula: C₂₁H₂₇Cl₂N₂O₃+

SMILES:

Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1)CNCC[NH+]1CCOCC1

InChI:

InChI=1/C21H26Cl2N2O3/c1-26-20-13-17(14-24-6-7-25-8-10-27-11-9-25)12-19(23)21(20)28-15-16-2-4-18(22)5-3-16/h2-5,12-13,24H,6-11,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.964 kcal/mol

Physical Properties
Molecular Weight: 426.364 g/mol	logS: -4.6276	SlogP: 3.1185	Reactive groups: 0

Topological Properties
Globularity: 0.0320248	Sterimol/B1: 2.35729	Sterimol/B2: 3.37405	Sterimol/B3: 3.84764
Sterimol/B4: 8.24766	Sterimol/L: 23.0476

Surface and Volume Properties
Accessible surface: 737.297	Positive charged surface: 502.347	Negative charged surface: 234.95	Volume: 403.625
Hydrophobic surface: 662.908	Hydrophilic surface: 74.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00438016
ASINEX-ZINC05019953