MMsINC Database Search


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

MMsINC code: MMs01855490

Type: Neutral
Formula: C₁₇H₂₆N₂OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)N1CC(CCC1)CO

InChI:

InChI=1/C17H26N2OS/c1-2-3-5-14-7-9-16(10-8-14)18-17(21)19-11-4-6-15(12-19)13-20/h7-10,15,20H,2-6,11-13H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8025 kcal/mol

Physical Properties
Molecular Weight: 306.474 g/mol	logS: -5.22153	SlogP: 3.43027	Reactive groups: 0

Topological Properties
Globularity: 0.0479619	Sterimol/B1: 2.42253	Sterimol/B2: 4.10935	Sterimol/B3: 4.79862
Sterimol/B4: 4.92614	Sterimol/L: 18.5866

Surface and Volume Properties
Accessible surface: 598.776	Positive charged surface: 424.319	Negative charged surface: 174.457	Volume: 317
Hydrophobic surface: 465.795	Hydrophilic surface: 132.981

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

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.