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MMsINC code: MMs00269189

Type: Ionized
Formula: C₂₀H₂₂ClN₄O+

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCC1

InChI:

InChI=1/C20H21ClN4O/c1-24-18-9-8-14(22-20(26)15-6-2-3-7-16(15)21)12-17(18)23-19(24)13-25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.411 kcal/mol

Physical Properties
Molecular Weight: 369.876 g/mol	logS: -4.63413	SlogP: 3.2833	Reactive groups: 0

Topological Properties
Globularity: 0.0379998	Sterimol/B1: 2.30424	Sterimol/B2: 2.92025	Sterimol/B3: 4.52728
Sterimol/B4: 8.24146	Sterimol/L: 18.6675

Surface and Volume Properties
Accessible surface: 649.466	Positive charged surface: 419.867	Negative charged surface: 229.599	Volume: 355.25
Hydrophobic surface: 579.596	Hydrophilic surface: 69.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00269188
ASINEX-ZINC02330366