MMsINC Database Search


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MMsINC code: MMs00096362

Type: Neutral
Formula: C₁₈H₂₂N₄+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N4/c1-2-6-17-16(5-1)15(13-20-17)14-21-9-11-22(12-10-21)18-7-3-4-8-19-18/h1-8,13,20H,9-12,14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9524 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -2.42116	SlogP: 1.1535	Reactive groups: 0

Topological Properties
Globularity: 0.0623923	Sterimol/B1: 2.45333	Sterimol/B2: 2.73895	Sterimol/B3: 4.16997
Sterimol/B4: 6.75462	Sterimol/L: 16.5371

Surface and Volume Properties
Accessible surface: 553.047	Positive charged surface: 400.501	Negative charged surface: 148.911	Volume: 306.375
Hydrophobic surface: 436.322	Hydrophilic surface: 116.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00096364
ASINEX-ZINC00238097