MMsINC Database Search


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MMsINC code: MMs01766162

Type: Ionized
Formula: C₂₀H₂₆ClN₄+

SMILES:

Clc1ccccc1CNc1nc2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C20H25ClN4/c1-3-24(4-2)13-14-25-19-12-8-7-11-18(19)23-20(25)22-15-16-9-5-6-10-17(16)21/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3217 kcal/mol

Physical Properties
Molecular Weight: 357.909 g/mol	logS: -5.1269	SlogP: 3.7593	Reactive groups: 0

Topological Properties
Globularity: 0.11406	Sterimol/B1: 2.19726	Sterimol/B2: 4.03134	Sterimol/B3: 4.59211
Sterimol/B4: 11.0816	Sterimol/L: 15.6733

Surface and Volume Properties
Accessible surface: 633.254	Positive charged surface: 397.896	Negative charged surface: 235.358	Volume: 369.375
Hydrophobic surface: 550.697	Hydrophilic surface: 82.557

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

MMs01766160
IBS-ZINC01294395