MMsINC Database Search


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MMsINC code: MMs01852306

Type: Neutral
Formula: C₁₆H₂₀ClN₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CCCC

InChI:

InChI=1/C16H20ClN2/c1-2-3-10-18-12-15(19-11-4-5-16(18)19)13-6-8-14(17)9-7-13/h6-9,12H,2-5,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.918 kcal/mol

Physical Properties
Molecular Weight: 275.803 g/mol	logS: -4.14386	SlogP: 4.37507	Reactive groups: 0

Topological Properties
Globularity: 0.0564545	Sterimol/B1: 2.07313	Sterimol/B2: 3.71926	Sterimol/B3: 4.25583
Sterimol/B4: 7.16573	Sterimol/L: 16.6479

Surface and Volume Properties
Accessible surface: 532.926	Positive charged surface: 349.832	Negative charged surface: 183.094	Volume: 280.875
Hydrophobic surface: 473.901	Hydrophilic surface: 59.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.