MMsINC Database Search


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

MMsINC code: MMs00920460

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C16H20N2O2/c1-4-12-7-5-6-8-14(12)17-16(19)15-10-13(20-18-15)9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9392 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.37543	SlogP: 3.68774	Reactive groups: 0

Topological Properties
Globularity: 0.0387094	Sterimol/B1: 2.51303	Sterimol/B2: 3.15561	Sterimol/B3: 3.67748
Sterimol/B4: 7.46991	Sterimol/L: 16.5528

Surface and Volume Properties
Accessible surface: 540.446	Positive charged surface: 335.642	Negative charged surface: 204.804	Volume: 278.25
Hydrophobic surface: 417.376	Hydrophilic surface: 123.07

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.