MMsINC Database Search


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

MMsINC code: MMs01661593

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(OCC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N3OS/c1-3-25-17-10-8-16(9-11-17)24-20-19-18(12-26-21(19)23-13-22-20)15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9846 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -7.76214	SlogP: 5.80902	Reactive groups: 0

Topological Properties
Globularity: 0.0435442	Sterimol/B1: 3.16776	Sterimol/B2: 3.26603	Sterimol/B3: 5.04715
Sterimol/B4: 7.48123	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 617.891	Positive charged surface: 370.234	Negative charged surface: 242.721	Volume: 346.75
Hydrophobic surface: 518.694	Hydrophilic surface: 99.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.