MMsINC Database Search


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MMsINC code: MMs02255253

Type: Ionized
Formula: C₁₆H₂₁ClN₃+

SMILES:

Clc1ccccc1CN(CC[NH+](C)C)c1ncccc1

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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1858 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -2.7411	SlogP: 2.1525	Reactive groups: 0

Topological Properties
Globularity: 0.110017	Sterimol/B1: 2.67742	Sterimol/B2: 3.86721	Sterimol/B3: 4.34824
Sterimol/B4: 8.72094	Sterimol/L: 13.2257

Surface and Volume Properties
Accessible surface: 535.871	Positive charged surface: 371.115	Negative charged surface: 164.755	Volume: 302.75
Hydrophobic surface: 466.332	Hydrophilic surface: 69.539

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

search links for this molecule:

Parent related molecule:

MMs02255251
NCID-ZINC01602374