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MMsINC code: MMs02897544

Type: Neutral
Formula: C₂₂H₁₉ClN₃O+

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2c([nH]c1-[n+]1ccccc1)cccc2

InChI:

InChI=1/C22H18ClN3O/c23-17-10-8-16(9-11-17)22(27)24-13-12-19-18-6-2-3-7-20(18)25-21(19)26-14-4-1-5-15-26/h1-11,14-15,25H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7527 kcal/mol

Physical Properties
Molecular Weight: 376.867 g/mol	logS: -5.13117	SlogP: 4.07047	Reactive groups: 0

Topological Properties
Globularity: 0.0868676	Sterimol/B1: 2.47954	Sterimol/B2: 3.58547	Sterimol/B3: 4.17965
Sterimol/B4: 10.7652	Sterimol/L: 18.1861

Surface and Volume Properties
Accessible surface: 644.582	Positive charged surface: 345.71	Negative charged surface: 295.137	Volume: 360.125
Hydrophobic surface: 564.752	Hydrophilic surface: 79.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.