MMsINC Database Search


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MMsINC code: MMs02840510

Type: Neutral
Formula: C₁₈H₂₈N₂+2

SMILES:

[N+](CCCCCC[n+]1cc2c(cccc2)cc1)(C)(C)C

InChI:

InChI=1/C18H28N2/c1-20(2,3)15-9-5-4-8-13-19-14-12-17-10-6-7-11-18(17)16-19/h6-7,10-12,14,16H,4-5,8-9,13,15H2,1-3H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6507 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.44883	SlogP: 3.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0418996	Sterimol/B1: 3.04862	Sterimol/B2: 3.31629	Sterimol/B3: 3.87552
Sterimol/B4: 5.30722	Sterimol/L: 19.0479

Surface and Volume Properties
Accessible surface: 577.656	Positive charged surface: 467.148	Negative charged surface: 100.971	Volume: 311.125
Hydrophobic surface: 490.104	Hydrophilic surface: 87.552

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.