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MMsINC code: MMs01766751

Type: Neutral
Formula: C₂₂H₂₂Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(c1)-c1c(N2CCN2CCCCC2)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.663 kcal/mol

Physical Properties
Molecular Weight: 413.352 g/mol	logS: -6.93028	SlogP: 5.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0382227	Sterimol/B1: 2.51205	Sterimol/B2: 3.10855	Sterimol/B3: 3.60757
Sterimol/B4: 11.1411	Sterimol/L: 18.4662

Surface and Volume Properties
Accessible surface: 682.709	Positive charged surface: 382.015	Negative charged surface: 300.695	Volume: 384.25
Hydrophobic surface: 642.918	Hydrophilic surface: 39.791

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01766753
IBS-ZINC01304930