MMsINC Database Search


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

MMsINC code: MMs00348579

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

S=C(NC(=O)c1c2c(ccc1)cccc2)NCCCN1CCOCC1

InChI:

InChI=1/C19H23N3O2S/c23-18(17-8-3-6-15-5-1-2-7-16(15)17)21-19(25)20-9-4-10-22-11-13-24-14-12-22/h1-3,5-8H,4,9-14H2,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.812 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -5.26352	SlogP: 2.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0125396	Sterimol/B1: 3.17424	Sterimol/B2: 3.17582	Sterimol/B3: 3.45975
Sterimol/B4: 6.36928	Sterimol/L: 20.8119

Surface and Volume Properties
Accessible surface: 642.35	Positive charged surface: 429.004	Negative charged surface: 202.275	Volume: 344.125
Hydrophobic surface: 520.93	Hydrophilic surface: 121.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00348580
ASINEX-ZINC04524929