MMsINC Database Search


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

MMsINC code: MMs00653545

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(C)c(C(=O)NC(C)c2cc(C)c(cc2)C)c1C

InChI:

InChI=1/C16H20N2O2/c1-9-6-7-14(8-10(9)2)11(3)17-16(19)15-12(4)18-20-13(15)5/h6-8,11H,1-5H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4096 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.84709	SlogP: 3.49478	Reactive groups: 0

Topological Properties
Globularity: 0.137983	Sterimol/B1: 2.69615	Sterimol/B2: 4.79881	Sterimol/B3: 5.0237
Sterimol/B4: 5.31986	Sterimol/L: 14.293

Surface and Volume Properties
Accessible surface: 539.195	Positive charged surface: 301.746	Negative charged surface: 237.449	Volume: 280.125
Hydrophobic surface: 465.071	Hydrophilic surface: 74.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.