MMsINC Database Search


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MMsINC code: MMs03449003

Type: Neutral
Formula: C₁₈H₁₈N₄+2

SMILES:

[n+]1(c-2n(CCn3c-2[n+](c2c3cccc2)C)c2c1cccc2)C

InChI:

InChI=1/C18H18N4/c1-19-13-7-3-5-9-15(13)21-11-12-22-16-10-6-4-8-14(16)20(2)18(22)17(19)21/h3-10H,11-12H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.784 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.84532	SlogP: 3.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0444834	Sterimol/B1: 2.17676	Sterimol/B2: 2.57467	Sterimol/B3: 3.99787
Sterimol/B4: 7.02728	Sterimol/L: 15.3416

Surface and Volume Properties
Accessible surface: 514.439	Positive charged surface: 374.32	Negative charged surface: 140.119	Volume: 290.75
Hydrophobic surface: 430.416	Hydrophilic surface: 84.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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.