MMsINC Database Search


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

MMsINC code: MMs03584633

Type: Neutral
Formula: C₂₂H₂₁N₄S+

SMILES:

s1cccc1C=1Nc2[n+](c3c([nH]2)cccc3)C(C=1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H20N4S/c1-25(2)16-11-9-15(10-12-16)20-14-18(21-8-5-13-27-21)24-22-23-17-6-3-4-7-19(17)26(20)22/h3-14,20H,1-2H3,(H,23,24)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9741 kcal/mol

Physical Properties
Molecular Weight: 373.504 g/mol	logS: -6.06249	SlogP: 4.7344	Reactive groups: 0

Topological Properties
Globularity: 0.149963	Sterimol/B1: 3.70967	Sterimol/B2: 4.34159	Sterimol/B3: 4.39292
Sterimol/B4: 9.63986	Sterimol/L: 15.616

Surface and Volume Properties
Accessible surface: 630.237	Positive charged surface: 398.825	Negative charged surface: 231.411	Volume: 363.625
Hydrophobic surface: 557.716	Hydrophilic surface: 72.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.