MMsINC Database Search


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

MMsINC code: MMs03309663

Type: Ionized
Formula: C₁₈H₂₁N₄+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ncccc1)(C)C

InChI:

InChI=1/C18H20N4/c1-22(2)12-11-20-17-13-18(16-9-5-6-10-19-16)21-15-8-4-3-7-14(15)17/h3-10,13H,11-12H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8042 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -2.74922	SlogP: 1.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0225175	Sterimol/B1: 2.4156	Sterimol/B2: 3.75714	Sterimol/B3: 4.70726
Sterimol/B4: 8.95796	Sterimol/L: 15.5053

Surface and Volume Properties
Accessible surface: 583.73	Positive charged surface: 428.182	Negative charged surface: 150.455	Volume: 309.625
Hydrophobic surface: 479.211	Hydrophilic surface: 104.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03309662
PUBCHEM-ZINC05569554