MMsINC Database Search


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MMsINC code: MMs00047186

Type: Ionized
Formula: C₁₉H₂₈N₄+2

SMILES:

[nH+]1ccccc1NC(CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H26N4/c1-17(21-19-9-5-6-10-20-19)15-22-11-13-23(14-12-22)16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,20,21)/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7154 kcal/mol

Physical Properties
Molecular Weight: 312.461 g/mol	logS: -2.22541	SlogP: 0.9682	Reactive groups: 0

Topological Properties
Globularity: 0.0751677	Sterimol/B1: 2.41656	Sterimol/B2: 3.17735	Sterimol/B3: 4.16471
Sterimol/B4: 7.27847	Sterimol/L: 18.5303

Surface and Volume Properties
Accessible surface: 618.956	Positive charged surface: 470.022	Negative charged surface: 148.934	Volume: 342.25
Hydrophobic surface: 522.058	Hydrophilic surface: 96.898

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00047183
APOLLO-ZINC00163481