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MMsINC code: MMs01732707

Type: Ionized
Formula: C₂₀H₂₄ClN₂O+

SMILES:

Clc1cc2c3c(n(c2cc1)CC(O)C[NH+]1CCCCC1)cccc3

InChI:

InChI=1/C20H23ClN2O/c21-15-8-9-20-18(12-15)17-6-2-3-7-19(17)23(20)14-16(24)13-22-10-4-1-5-11-22/h2-3,6-9,12,16,24H,1,4-5,10-11,13-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2273 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -4.57487	SlogP: 3.144	Reactive groups: 0

Topological Properties
Globularity: 0.0938085	Sterimol/B1: 2.86855	Sterimol/B2: 3.11748	Sterimol/B3: 4.41307
Sterimol/B4: 9.22923	Sterimol/L: 15.4131

Surface and Volume Properties
Accessible surface: 594.719	Positive charged surface: 370.387	Negative charged surface: 214.479	Volume: 341.25
Hydrophobic surface: 560.703	Hydrophilic surface: 34.016

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

search links for this molecule:

Parent related molecule:

MMs01732706
IBS-ZINC00210444