MMsINC Database Search


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MMsINC code: MMs02840702

Type: Neutral
Formula: C₁₈H₂₆N₂+2

SMILES:

[N+]1(CCCC1)(CCCC[n+]1cc2c(cccc2)cc1)C

InChI:

InChI=1/C18H26N2/c1-20(14-6-7-15-20)13-5-4-11-19-12-10-17-8-2-3-9-18(17)16-19/h2-3,8-10,12,16H,4-7,11,13-15H2,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9696 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -2.59767	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0488957	Sterimol/B1: 2.50277	Sterimol/B2: 2.6276	Sterimol/B3: 4.42103
Sterimol/B4: 5.97412	Sterimol/L: 17.5329

Surface and Volume Properties
Accessible surface: 553.954	Positive charged surface: 427.38	Negative charged surface: 116.216	Volume: 297.875
Hydrophobic surface: 492.42	Hydrophilic surface: 61.534

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.