MMsINC Database Search


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

MMsINC code: MMs02011171

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(C(=O)N(CC)CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-5-18(6-2)16(20)15(19)14-11(3)17(4)13-10-8-7-9-12(13)14/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5661 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.90809	SlogP: 2.89702	Reactive groups: 0

Topological Properties
Globularity: 0.0994877	Sterimol/B1: 2.31876	Sterimol/B2: 2.42133	Sterimol/B3: 4.99594
Sterimol/B4: 8.16151	Sterimol/L: 12.5011

Surface and Volume Properties
Accessible surface: 491.265	Positive charged surface: 316.818	Negative charged surface: 170.682	Volume: 280.25
Hydrophobic surface: 398.481	Hydrophilic surface: 92.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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.