MMsINC Database Search


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

MMsINC code: MMs00281257

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NCCOC

InChI:

InChI=1/C15H22N2O3/c1-19-9-6-16-15(18)14-4-2-13(3-5-14)12-17-7-10-20-11-8-17/h2-5H,6-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6092 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -1.83658	SlogP: 1.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0479552	Sterimol/B1: 2.40122	Sterimol/B2: 3.48895	Sterimol/B3: 3.5138
Sterimol/B4: 7.16451	Sterimol/L: 16.9606

Surface and Volume Properties
Accessible surface: 557.691	Positive charged surface: 449.326	Negative charged surface: 108.366	Volume: 280.625
Hydrophobic surface: 487.191	Hydrophilic surface: 70.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00281258
ASINEX-ZINC02923315