MMsINC Database Search


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

MMsINC code: MMs01858365

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)CC)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7789 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.02947	SlogP: 2.6707	Reactive groups: 0

Topological Properties
Globularity: 0.127716	Sterimol/B1: 2.10892	Sterimol/B2: 3.24164	Sterimol/B3: 3.87002
Sterimol/B4: 8.89309	Sterimol/L: 12.5165

Surface and Volume Properties
Accessible surface: 506.895	Positive charged surface: 325.061	Negative charged surface: 181.834	Volume: 276.75
Hydrophobic surface: 360.551	Hydrophilic surface: 146.344

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.