MMsINC Database Search


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

MMsINC code: MMs00279619

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CCCNC(=O)Cn1cc(c2c1cccc2)C(=O)C)C

InChI:

InChI=1/C16H20N2O3/c1-12(19)14-10-18(15-7-4-3-6-13(14)15)11-16(20)17-8-5-9-21-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9082 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.39804	SlogP: 2.263	Reactive groups: 0

Topological Properties
Globularity: 0.0470849	Sterimol/B1: 1.97298	Sterimol/B2: 2.47246	Sterimol/B3: 4.03954
Sterimol/B4: 9.03386	Sterimol/L: 17.6748

Surface and Volume Properties
Accessible surface: 564.766	Positive charged surface: 393.577	Negative charged surface: 165.885	Volume: 287.625
Hydrophobic surface: 469.583	Hydrophilic surface: 95.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.