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MMsINC code: MMs02715834

Type: Ionized
Formula: C₂₀H₂₄ClN₄+

SMILES:

Clc1cc2nc(n(c2cc1)C)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H23ClN4/c1-23-19-8-7-17(21)13-18(19)22-20(23)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2534 kcal/mol

Physical Properties
Molecular Weight: 355.893 g/mol	logS: -3.92639	SlogP: 3.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0902367	Sterimol/B1: 2.44415	Sterimol/B2: 3.22859	Sterimol/B3: 5.10782
Sterimol/B4: 7.63586	Sterimol/L: 17.1845

Surface and Volume Properties
Accessible surface: 631.761	Positive charged surface: 408.064	Negative charged surface: 223.697	Volume: 355.875
Hydrophobic surface: 588.018	Hydrophilic surface: 43.743

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:

MMs02715833
PUBCHEM-ZINC00628513