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MMsINC code: MMs00388343

Type: Ionized
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H22ClN3O/c1-25-17-5-2-14(3-6-17)13-24-10-8-15(9-11-24)20-22-18-7-4-16(21)12-19(18)23-20/h2-7,12,15H,8-11,13H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3675 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -4.52444	SlogP: 3.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0576925	Sterimol/B1: 2.21851	Sterimol/B2: 3.77098	Sterimol/B3: 3.77355
Sterimol/B4: 7.14902	Sterimol/L: 20.548

Surface and Volume Properties
Accessible surface: 638.224	Positive charged surface: 412.664	Negative charged surface: 225.561	Volume: 349.375
Hydrophobic surface: 570.021	Hydrophilic surface: 68.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00388342
ASINEX-ZINC04861730