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MMsINC code: MMs01725512

Type: Ionized
Formula: C₂₁H₂₉ClN₂O₂+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)CCOCCO)c1ccccc1

InChI:

InChI=1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.411 kcal/mol

Physical Properties
Molecular Weight: 376.928 g/mol	logS: -3.69657	SlogP: 0.3172	Reactive groups: 0

Topological Properties
Globularity: 0.176997	Sterimol/B1: 2.46046	Sterimol/B2: 4.30091	Sterimol/B3: 4.50558
Sterimol/B4: 10.3785	Sterimol/L: 16.058

Surface and Volume Properties
Accessible surface: 671.56	Positive charged surface: 457.104	Negative charged surface: 214.456	Volume: 381.875
Hydrophobic surface: 597.537	Hydrophilic surface: 74.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs01725511
FDA-ZINC01530656