MMsINC Database Search


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MMsINC code: MMs03293342

Type: Neutral
Formula: C₁₆H₂₂N₂+2

SMILES:

[n+]1(ccc(cc1)-c1cc[n+](cc1)C)CCCCC

InChI:

InChI=1/C16H22N2/c1-3-4-5-10-18-13-8-16(9-14-18)15-6-11-17(2)12-7-15/h6-9,11-14H,3-5,10H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2754 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -2.59364	SlogP: 3.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0349273	Sterimol/B1: 2.42476	Sterimol/B2: 3.63074	Sterimol/B3: 3.63486
Sterimol/B4: 4.11266	Sterimol/L: 18.2679

Surface and Volume Properties
Accessible surface: 532.626	Positive charged surface: 422.662	Negative charged surface: 99.3438	Volume: 271.125
Hydrophobic surface: 413.601	Hydrophilic surface: 119.025

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.