MMsINC Database Search


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

MMsINC code: MMs00438879

Type: Neutral
Formula: C₂₂H₂₃N₂S+

SMILES:

S\1c2c(N(CC)/C/1=C/c1[n+](c3c(cc1)cccc3C)CC)cccc2

InChI:

InChI=1/C22H23N2S/c1-4-23-18(14-13-17-10-8-9-16(3)22(17)23)15-21-24(5-2)19-11-6-7-12-20(19)25-21/h6-15H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.616 kcal/mol

Physical Properties
Molecular Weight: 347.506 g/mol	logS: -5.70802	SlogP: 5.65262	Reactive groups: 0

Topological Properties
Globularity: 0.0373694	Sterimol/B1: 2.51123	Sterimol/B2: 2.76243	Sterimol/B3: 3.90666
Sterimol/B4: 7.65212	Sterimol/L: 16.8369

Surface and Volume Properties
Accessible surface: 587.272	Positive charged surface: 349.762	Negative charged surface: 232.151	Volume: 350.25
Hydrophobic surface: 490.35	Hydrophilic surface: 96.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.