MMsINC Database Search


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MMsINC code: MMs01978124

Type: Neutral
Formula: C₁₈H₂₂N₄+2

SMILES:

[nH+]1c2c([nH]c1N1CC[NH+](CC1)Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6096 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.09958	SlogP: 1.1535	Reactive groups: 0

Topological Properties
Globularity: 0.0512378	Sterimol/B1: 3.01233	Sterimol/B2: 3.37778	Sterimol/B3: 4.37048
Sterimol/B4: 5.86407	Sterimol/L: 17.8277

Surface and Volume Properties
Accessible surface: 561.614	Positive charged surface: 402.441	Negative charged surface: 159.173	Volume: 306.25
Hydrophobic surface: 477.994	Hydrophilic surface: 83.62

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

MMs01978126
IFLAB-ZINC00271913