MMsINC Database Search


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

MMsINC code: MMs03310960

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1COC(=O)NCC)cccc2

InChI:

InChI=1/C17H16N2O3/c1-2-18-17(20)21-11-12-7-3-4-8-13(12)16-19-14-9-5-6-10-15(14)22-16/h3-10H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7961 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.25071	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.00850461	Sterimol/B1: 2.37771	Sterimol/B2: 2.38603	Sterimol/B3: 4.39504
Sterimol/B4: 8.24506	Sterimol/L: 16.3567

Surface and Volume Properties
Accessible surface: 555.083	Positive charged surface: 351.401	Negative charged surface: 203.682	Volume: 284.5
Hydrophobic surface: 443.097	Hydrophilic surface: 111.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.