MMsINC Database Search


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

MMsINC code: MMs01885400

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(C(=O)N1CCOCC1)c1ccccc1

InChI:

InChI=1/C16H22N2O3/c19-16(18-8-12-21-13-9-18)15(14-4-2-1-3-5-14)17-6-10-20-11-7-17/h1-5,15H,6-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.758 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -1.90587	SlogP: 1.0142	Reactive groups: 0

Topological Properties
Globularity: 0.203889	Sterimol/B1: 2.50089	Sterimol/B2: 3.28892	Sterimol/B3: 4.25633
Sterimol/B4: 9.78375	Sterimol/L: 12.7227

Surface and Volume Properties
Accessible surface: 511.755	Positive charged surface: 401.373	Negative charged surface: 110.382	Volume: 286.5
Hydrophobic surface: 468.566	Hydrophilic surface: 43.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.