MMsINC Database Search


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

MMsINC code: MMs01735882

Type: Neutral
Formula: C₂₂H₂₁N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCc1ccccc1)=CC(CCC)=C2C#N

InChI:

InChI=1/C22H20N4/c1-2-8-17-13-21(24-15-16-9-4-3-5-10-16)26-20-12-7-6-11-19(20)25-22(26)18(17)14-23/h3-7,9-13,24H,2,8,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6299 kcal/mol

Physical Properties
Molecular Weight: 341.438 g/mol	logS: -6.04421	SlogP: 4.40088	Reactive groups: 0

Topological Properties
Globularity: 0.0508696	Sterimol/B1: 2.38482	Sterimol/B2: 2.98697	Sterimol/B3: 3.69041
Sterimol/B4: 9.748	Sterimol/L: 16.1403

Surface and Volume Properties
Accessible surface: 623.222	Positive charged surface: 383.893	Negative charged surface: 239.33	Volume: 353.5
Hydrophobic surface: 477.403	Hydrophilic surface: 145.819

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

Ions/Tautomers related molecules

MMs01735883
IBS-ZINC00409566