MMsINC Database Search


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

MMsINC code: MMs02142241

Type: Ionized
Formula: C₂₁H₂₆N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1nc([nH]c1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H24N4/c1-3-7-18(8-4-1)16-24-11-13-25(14-12-24)17-20-15-22-21(23-20)19-9-5-2-6-10-19/h1-10,15H,11-14,16-17H2,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.909 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -4.46498	SlogP: 1.0931	Reactive groups: 0

Topological Properties
Globularity: 0.0950292	Sterimol/B1: 2.17866	Sterimol/B2: 3.90908	Sterimol/B3: 5.63066
Sterimol/B4: 6.77973	Sterimol/L: 17.4662

Surface and Volume Properties
Accessible surface: 640.305	Positive charged surface: 446.333	Negative charged surface: 193.972	Volume: 355.75
Hydrophobic surface: 558.27	Hydrophilic surface: 82.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs02142239
MAYBRIDGE-ZINC00152943