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MMsINC code: MMs03142390

Type: Ionized
Formula: C₂₀H₂₂ClN₄O+

SMILES:

Clc1ccc(NC(=O)C[NH+]2CCC(n3c4c(nc3)cccc4)CC2)cc1

InChI:

InChI=1/C20H21ClN4O/c21-15-5-7-16(8-6-15)23-20(26)13-24-11-9-17(10-12-24)25-14-22-18-3-1-2-4-19(18)25/h1-8,14,17H,9-13H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5855 kcal/mol

Physical Properties
Molecular Weight: 369.876 g/mol	logS: -4.85519	SlogP: 2.6437	Reactive groups: 0

Topological Properties
Globularity: 0.0422644	Sterimol/B1: 2.42472	Sterimol/B2: 3.98854	Sterimol/B3: 4.26867
Sterimol/B4: 4.79961	Sterimol/L: 21.4652

Surface and Volume Properties
Accessible surface: 636.333	Positive charged surface: 383.097	Negative charged surface: 253.237	Volume: 356.5
Hydrophobic surface: 550.359	Hydrophilic surface: 85.974

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:

MMs03142389
PUBCHEM-ZINC04618637