MMsINC Database Search


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

MMsINC code: MMs00838851

Type: Neutral
Formula: C₂₁H₁₉ClN₃+

SMILES:

Clc1ccccc1C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H18ClN3/c1-14-20(16-9-3-5-11-18(16)24-14)21(15-8-2-4-10-17(15)22)25-19-12-6-7-13-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4734 kcal/mol

Physical Properties
Molecular Weight: 348.857 g/mol	logS: -5.08345	SlogP: 5.24082	Reactive groups: 0

Topological Properties
Globularity: 0.294742	Sterimol/B1: 2.40409	Sterimol/B2: 5.07074	Sterimol/B3: 5.85278
Sterimol/B4: 7.55654	Sterimol/L: 14.7262

Surface and Volume Properties
Accessible surface: 584.856	Positive charged surface: 336.085	Negative charged surface: 246.181	Volume: 342.625
Hydrophobic surface: 502.876	Hydrophilic surface: 81.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00838852
CHEMDIV-ZINC00202978