MMsINC Database Search


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

MMsINC code: MMs03294067

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

S=C(NCCc1c2cc(OC)ccc2[nH]c1)NCC=C

InChI:

InChI=1/C15H19N3OS/c1-3-7-16-15(20)17-8-6-11-10-18-14-5-4-12(19-2)9-13(11)14/h3-5,9-10,18H,1,6-8H2,2H3,(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1872 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -3.48685	SlogP: 2.36907	Reactive groups: 1

Topological Properties
Globularity: 0.0349821	Sterimol/B1: 2.54725	Sterimol/B2: 3.15556	Sterimol/B3: 4.48067
Sterimol/B4: 8.56979	Sterimol/L: 17.1812

Surface and Volume Properties
Accessible surface: 574.39	Positive charged surface: 373.732	Negative charged surface: 195.557	Volume: 288.75
Hydrophobic surface: 359.606	Hydrophilic surface: 214.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.