MMsINC Database Search


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MMsINC code: MMs02039542

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2164 kcal/mol

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

Topological Properties
Globularity: 0.129696	Sterimol/B1: 2.48868	Sterimol/B2: 3.49442	Sterimol/B3: 4.37137
Sterimol/B4: 8.46544	Sterimol/L: 15.7445

Surface and Volume Properties
Accessible surface: 581.106	Positive charged surface: 374.249	Negative charged surface: 206.857	Volume: 328.125
Hydrophobic surface: 500.793	Hydrophilic surface: 80.313

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

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Ions/Tautomers related molecules

MMs02039543
IFLAB-ZINC04315382