MMsINC Database Search


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MMsINC code: MMs00161994

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₄+

SMILES:

Clc1ccc(OCC(=O)N2CC[NH+](CC2)Cc2cccc(OC)c2OC)cc1

InChI:

InChI=1/C21H25ClN2O4/c1-26-19-5-3-4-16(21(19)27-2)14-23-10-12-24(13-11-23)20(25)15-28-18-8-6-17(22)7-9-18/h3-9H,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.227 kcal/mol

Physical Properties
Molecular Weight: 405.902 g/mol	logS: -4.12713	SlogP: 1.9297	Reactive groups: 0

Topological Properties
Globularity: 0.0836341	Sterimol/B1: 2.5935	Sterimol/B2: 2.61949	Sterimol/B3: 6.56507
Sterimol/B4: 7.79737	Sterimol/L: 19.5977

Surface and Volume Properties
Accessible surface: 697.696	Positive charged surface: 483.557	Negative charged surface: 214.139	Volume: 390
Hydrophobic surface: 636.417	Hydrophilic surface: 61.279

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00161993
ASINEX-ZINC00783062