MMsINC Database Search


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MMsINC code: MMs02332755

Type: Neutral
Formula: C₁₉H₂₄N₂+2

SMILES:

[n+]1(ccc(cc1)C=C)CCCCC[n+]1ccc(cc1)C=C

InChI:

InChI=1/C19H24N2/c1-3-18-8-14-20(15-9-18)12-6-5-7-13-21-16-10-19(4-2)11-17-21/h3-4,8-11,14-17H,1-2,5-7,12-13H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4137 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -3.20087	SlogP: 3.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0611088	Sterimol/B1: 2.11009	Sterimol/B2: 3.17543	Sterimol/B3: 4.67806
Sterimol/B4: 5.77712	Sterimol/L: 20.1834

Surface and Volume Properties
Accessible surface: 602.798	Positive charged surface: 417.138	Negative charged surface: 185.66	Volume: 316.25
Hydrophobic surface: 460.446	Hydrophilic surface: 142.352

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.