MMsINC Database Search


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MMsINC code: MMs02214707

Type: Neutral
Formula: C₁₅H₂₀N₂+2

SMILES:

[n+]1(ccccc1C)CCC[n+]1ccccc1C

InChI:

InChI=1/C15H20N2/c1-14-8-3-5-10-16(14)12-7-13-17-11-6-4-9-15(17)2/h3-6,8-11H,7,12-13H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8203 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -1.23073	SlogP: 2.50154	Reactive groups: 0

Topological Properties
Globularity: 0.105482	Sterimol/B1: 2.2603	Sterimol/B2: 3.13914	Sterimol/B3: 3.54824
Sterimol/B4: 6.45516	Sterimol/L: 14.0192

Surface and Volume Properties
Accessible surface: 474.072	Positive charged surface: 325.205	Negative charged surface: 148.867	Volume: 250.75
Hydrophobic surface: 426.084	Hydrophilic surface: 47.988

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.