MMsINC Database Search


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

MMsINC code: MMs01723482

Type: Neutral
Formula: C₂₃H₂₅N₃OS

SMILES:

S\1CC(N(C(=O)CCc2c3c([nH]c2)cccc3)/C/1=N\Cc1ccccc1)(C)C

InChI:

InChI=1/C23H25N3OS/c1-23(2)16-28-22(25-14-17-8-4-3-5-9-17)26(23)21(27)13-12-18-15-24-20-11-7-6-10-19(18)20/h3-11,15,24H,12-14,16H2,1-2H3/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3594 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -5.75939	SlogP: 5.27707	Reactive groups: 0

Topological Properties
Globularity: 0.160168	Sterimol/B1: 2.63705	Sterimol/B2: 4.22625	Sterimol/B3: 6.12521
Sterimol/B4: 7.54875	Sterimol/L: 14.9424

Surface and Volume Properties
Accessible surface: 645.761	Positive charged surface: 413.48	Negative charged surface: 229.333	Volume: 387.375
Hydrophobic surface: 507.147	Hydrophilic surface: 138.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.