MMsINC Database Search


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

MMsINC code: MMs00709050

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S=C(Nc1cc(C)c(cc1)C)N1CCCCC1CO

InChI:

InChI=1/C15H22N2OS/c1-11-6-7-13(9-12(11)2)16-15(19)17-8-4-3-5-14(17)10-18/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,16,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=299.628 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -4.27523	SlogP: 2.84704	Reactive groups: 0

Topological Properties
Globularity: 0.0762336	Sterimol/B1: 2.61235	Sterimol/B2: 3.56253	Sterimol/B3: 4.408
Sterimol/B4: 5.09574	Sterimol/L: 14.6156

Surface and Volume Properties
Accessible surface: 505.559	Positive charged surface: 360.398	Negative charged surface: 145.161	Volume: 275.5
Hydrophobic surface: 432.929	Hydrophilic surface: 72.63

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.