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MMsINC code: MMs01916795

Type: Neutral
Formula: C₁₉H₂₃ClN₃+

SMILES:

Clc1cc(ccc1)\C=N\N1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H22ClN3/c1-16-5-7-17(8-6-16)15-22-9-11-23(12-10-22)21-14-18-3-2-4-19(20)13-18/h2-8,13-14H,9-12,15H2,1H3/p+1/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1335 kcal/mol

Physical Properties
Molecular Weight: 328.867 g/mol	logS: -4.25708	SlogP: 2.64942	Reactive groups: 0

Topological Properties
Globularity: 0.0549821	Sterimol/B1: 3.37684	Sterimol/B2: 3.48058	Sterimol/B3: 3.95111
Sterimol/B4: 6.05693	Sterimol/L: 19.7475

Surface and Volume Properties
Accessible surface: 622.346	Positive charged surface: 406.139	Negative charged surface: 216.207	Volume: 337.25
Hydrophobic surface: 591.395	Hydrophilic surface: 30.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01916796
IBS-ZINC05034222