MMsINC Database Search


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

MMsINC code: MMs00073617

Type: Ionized
Formula: C₂₂H₂₅N₄+

SMILES:

[NH+]1(CCCCC1)CCN1c2c(-n3cc(nc13)-c1ccccc1)cccc2

InChI:

InChI=1/C22H24N4/c1-3-9-18(10-4-1)19-17-26-21-12-6-5-11-20(21)25(22(26)23-19)16-15-24-13-7-2-8-14-24/h1,3-6,9-12,17H,2,7-8,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4049 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -5.43731	SlogP: 3.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0457308	Sterimol/B1: 2.55771	Sterimol/B2: 3.11932	Sterimol/B3: 3.63077
Sterimol/B4: 11.4587	Sterimol/L: 16.4925

Surface and Volume Properties
Accessible surface: 639.824	Positive charged surface: 429.968	Negative charged surface: 209.856	Volume: 360
Hydrophobic surface: 583.746	Hydrophilic surface: 56.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00073615
ASINEX-ZINC00092815