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MMsINC code: MMs01763156

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₄O+

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(c1)-c1c(N2CC[NH+]2CCOCC2)cccc1

InChI:

InChI=1/C21H20Cl2N4O/c22-16-6-5-15(13-17(16)23)18-14-27-20-4-2-1-3-19(20)26(21(27)24-18)8-7-25-9-11-28-12-10-25/h1-6,13-14H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.946 kcal/mol

Physical Properties
Molecular Weight: 416.332 g/mol	logS: -6.44322	SlogP: 3.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0565465	Sterimol/B1: 2.4964	Sterimol/B2: 3.27072	Sterimol/B3: 3.33325
Sterimol/B4: 11.9983	Sterimol/L: 17.2878

Surface and Volume Properties
Accessible surface: 674.95	Positive charged surface: 389.978	Negative charged surface: 284.971	Volume: 379.5
Hydrophobic surface: 602.282	Hydrophilic surface: 72.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01763155
IBS-ZINC01241111