MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02039539

Type: Neutral
Formula: C₁₉H₂₂ClN₃+2

SMILES:

Clc1ccccc1C[NH+]1CC(CCC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H20ClN3/c20-16-8-2-1-6-14(16)12-23-11-5-7-15(13-23)19-21-17-9-3-4-10-18(17)22-19/h1-4,6,8-10,15H,5,7,11-13H2,(H,21,22)/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7519 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -4.44967	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.0788938	Sterimol/B1: 2.49976	Sterimol/B2: 3.85496	Sterimol/B3: 4.85209
Sterimol/B4: 5.1074	Sterimol/L: 18.1772

Surface and Volume Properties
Accessible surface: 587.546	Positive charged surface: 376.528	Negative charged surface: 211.018	Volume: 325.625
Hydrophobic surface: 515.534	Hydrophilic surface: 72.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02039541
IFLAB-ZINC04315381