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MMsINC code: MMs00695206

Type: Neutral
Formula: C₁₈H₂₁ClN₃+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C/c2ccccc2)CC1

InChI:

InChI=1/C18H20ClN3/c19-18-9-5-4-8-17(18)15-21-10-12-22(13-11-21)20-14-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4374 kcal/mol

Physical Properties
Molecular Weight: 314.84 g/mol	logS: -3.78316	SlogP: 2.341	Reactive groups: 0

Topological Properties
Globularity: 0.111743	Sterimol/B1: 2.94706	Sterimol/B2: 3.30426	Sterimol/B3: 5.13652
Sterimol/B4: 6.12448	Sterimol/L: 15.7014

Surface and Volume Properties
Accessible surface: 565.638	Positive charged surface: 366.574	Negative charged surface: 199.064	Volume: 321
Hydrophobic surface: 529.995	Hydrophilic surface: 35.643

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

MMs00695207
CHEMBRIDGE-ZINC01739658