MMsINC Database Search


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MMsINC code: MMs02255252

Type: Tautomer
Formula: C₁₆H₂₂ClN₃+2

SMILES:

Clc1ccccc1CN(CC[NH+](C)C)c1[nH+]cccc1

InChI:

InChI=1/C16H20ClN3/c1-19(2)11-12-20(16-9-5-6-10-18-16)13-14-7-3-4-8-15(14)17/h3-10H,11-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9065 kcal/mol

Physical Properties
Molecular Weight: 291.826 g/mol	logS: -2.71671	SlogP: 1.5716	Reactive groups: 0

Topological Properties
Globularity: 0.132429	Sterimol/B1: 3.47319	Sterimol/B2: 4.37978	Sterimol/B3: 5.92532
Sterimol/B4: 6.01574	Sterimol/L: 14.0487

Surface and Volume Properties
Accessible surface: 541.294	Positive charged surface: 396.475	Negative charged surface: 144.819	Volume: 304.75
Hydrophobic surface: 443.814	Hydrophilic surface: 97.48

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

search links for this molecule:

Parent related molecule:

MMs02255251
NCID-ZINC01602374