MMsINC Database Search


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MMsINC code: MMs03349233

Type: Ionized
Formula: C₁₈H₂₃N₄+

SMILES:

[NH+](CCCNc1c2c(nc3c1cccc3)cccc2N)(C)C

InChI:

InChI=1/C18H22N4/c1-22(2)12-6-11-20-18-13-7-3-4-9-15(13)21-16-10-5-8-14(19)17(16)18/h3-5,7-10H,6,11-12,19H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8203 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -3.41271	SlogP: 1.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0442317	Sterimol/B1: 2.42239	Sterimol/B2: 3.83745	Sterimol/B3: 5.03887
Sterimol/B4: 7.25039	Sterimol/L: 15.1187

Surface and Volume Properties
Accessible surface: 569.338	Positive charged surface: 422.492	Negative charged surface: 137.316	Volume: 311.375
Hydrophobic surface: 432.807	Hydrophilic surface: 136.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03349232
PUBCHEM-ZINC05688828