MMsINC Database Search


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

MMsINC code: MMs01879827

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C

InChI:

InChI=1/C13H16N2O3/c1-8(13(17)18)15-12(16)11-6-9-4-2-3-5-10(9)7-14-11/h2-5,8,11,14H,6-7H2,1H3,(H,15,16)(H,17,18)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7258 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.80487	SlogP: 0.55657	Reactive groups: 0

Topological Properties
Globularity: 0.0661061	Sterimol/B1: 2.35034	Sterimol/B2: 3.20618	Sterimol/B3: 4.99275
Sterimol/B4: 5.09746	Sterimol/L: 15.2839

Surface and Volume Properties
Accessible surface: 477.371	Positive charged surface: 301.538	Negative charged surface: 175.834	Volume: 235.25
Hydrophobic surface: 296.771	Hydrophilic surface: 180.6

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01879828
IBS-ZINC04087264