MMsINC Database Search


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

MMsINC code: MMs03268007

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

OC(CNC(=O)C)c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C16H16N2O2/c1-10(19)17-9-16(20)11-6-7-13-12-4-2-3-5-14(12)18-15(13)8-11/h2-8,16,18,20H,9H2,1H3,(H,17,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4257 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.47241	SlogP: 2.5861	Reactive groups: 0

Topological Properties
Globularity: 0.0397665	Sterimol/B1: 3.19697	Sterimol/B2: 3.51241	Sterimol/B3: 4.29499
Sterimol/B4: 4.63229	Sterimol/L: 17.2188

Surface and Volume Properties
Accessible surface: 513.695	Positive charged surface: 291.62	Negative charged surface: 210.014	Volume: 262.125
Hydrophobic surface: 395.609	Hydrophilic surface: 118.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.