MMsINC Database Search


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

MMsINC code: MMs01362575

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(Nc1ccccc1CO)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H20N2OS/c1-12(2)13-7-9-15(10-8-13)18-17(21)19-16-6-4-3-5-14(16)11-20/h3-10,12,20H,11H2,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.912 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -5.74407	SlogP: 4.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0436329	Sterimol/B1: 2.52984	Sterimol/B2: 4.27161	Sterimol/B3: 4.49331
Sterimol/B4: 5.21675	Sterimol/L: 16.6999

Surface and Volume Properties
Accessible surface: 560.981	Positive charged surface: 355.642	Negative charged surface: 205.34	Volume: 301.375
Hydrophobic surface: 393.689	Hydrophilic surface: 167.292

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.