MMsINC Database Search


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

MMsINC code: MMs01717225

Type: Neutral
Formula: C₂₀H₁₈N₃S+

SMILES:

s1c2c([n+]3c1nccc3\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C20H18N3S/c1-22(2)16-10-7-15(8-11-16)9-12-17-13-14-21-20-23(17)18-5-3-4-6-19(18)24-20/h3-14H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.605 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.8313	SlogP: 4.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0457502	Sterimol/B1: 2.49658	Sterimol/B2: 4.10703	Sterimol/B3: 5.5501
Sterimol/B4: 6.275	Sterimol/L: 16.5916

Surface and Volume Properties
Accessible surface: 581.554	Positive charged surface: 371.202	Negative charged surface: 210.352	Volume: 324.125
Hydrophobic surface: 542.495	Hydrophilic surface: 39.059

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:

Ions/Tautomers related molecules: no related molecules available.