MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02159531

Type: Neutral
Formula: C₁₉H₂₄N₄+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.907 kcal/mol

Physical Properties
Molecular Weight: 308.429 g/mol	logS: -2.73455	SlogP: 1.46192	Reactive groups: 0

Topological Properties
Globularity: 0.0659658	Sterimol/B1: 2.01976	Sterimol/B2: 2.77583	Sterimol/B3: 4.19246
Sterimol/B4: 8.34652	Sterimol/L: 16.5777

Surface and Volume Properties
Accessible surface: 573.284	Positive charged surface: 414.658	Negative charged surface: 155.719	Volume: 327
Hydrophobic surface: 478.301	Hydrophilic surface: 94.983

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02159533
MAYBRIDGE-ZINC02490706