MMsINC Database Search


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

MMsINC code: MMs03185312

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

OCc1c2c(n(c1)CC(O)CN1CCCCC1)cccc2

InChI:

InChI=1/C17H24N2O2/c20-13-14-10-19(17-7-3-2-6-16(14)17)12-15(21)11-18-8-4-1-5-9-18/h2-3,6-7,10,15,20-21H,1,4-5,8-9,11-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0588 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -1.78931	SlogP: 2.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0851425	Sterimol/B1: 2.75361	Sterimol/B2: 3.63686	Sterimol/B3: 3.89755
Sterimol/B4: 7.83147	Sterimol/L: 15.1347

Surface and Volume Properties
Accessible surface: 553.383	Positive charged surface: 404.916	Negative charged surface: 142.623	Volume: 297
Hydrophobic surface: 451.182	Hydrophilic surface: 102.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03185313
PUBCHEM-ZINC04934591