MMsINC Database Search


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

MMsINC code: MMs00329358

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCCOC(C)C)c1C

InChI:

InChI=1/C17H22N2O3/c1-12(2)21-11-7-10-18-17(20)15-13(3)22-19-16(15)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2962 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.88476	SlogP: 3.19492	Reactive groups: 0

Topological Properties
Globularity: 0.0355352	Sterimol/B1: 2.22674	Sterimol/B2: 3.28032	Sterimol/B3: 3.78175
Sterimol/B4: 10.3271	Sterimol/L: 16.5709

Surface and Volume Properties
Accessible surface: 600.204	Positive charged surface: 367.509	Negative charged surface: 232.695	Volume: 305.625
Hydrophobic surface: 486.911	Hydrophilic surface: 113.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.