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MMsINC code: MMs01766753

Type: Ionized
Formula: C₂₂H₂₃Cl₂N₄+

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(c1)-c1c(N2CC[NH+]2CCCCC2)cccc1

InChI:

InChI=1/C22H22Cl2N4/c23-17-9-8-16(14-18(17)24)19-15-28-21-7-3-2-6-20(21)27(22(28)25-19)13-12-26-10-4-1-5-11-26/h2-3,6-9,14-15H,1,4-5,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.264 kcal/mol

Physical Properties
Molecular Weight: 414.36 g/mol	logS: -6.90589	SlogP: 4.3664	Reactive groups: 0

Topological Properties
Globularity: 0.045611	Sterimol/B1: 2.47977	Sterimol/B2: 3.1968	Sterimol/B3: 3.54283
Sterimol/B4: 12.2298	Sterimol/L: 17.7843

Surface and Volume Properties
Accessible surface: 681.12	Positive charged surface: 390.496	Negative charged surface: 290.624	Volume: 388
Hydrophobic surface: 624.587	Hydrophilic surface: 56.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01766751
IBS-ZINC01304930