MMsINC Database Search


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

MMsINC code: MMs00986241

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccc(OCC)cc1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H20N2O4/c1-3-25-15-10-8-14(9-11-15)21-19(23)13-26-18-12-20(24)22(2)17-7-5-4-6-16(17)18/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.56963	SlogP: 3.0579	Reactive groups: 0

Topological Properties
Globularity: 0.0102624	Sterimol/B1: 2.71853	Sterimol/B2: 3.067	Sterimol/B3: 4.75349
Sterimol/B4: 5.65474	Sterimol/L: 20.5751

Surface and Volume Properties
Accessible surface: 633.401	Positive charged surface: 414.027	Negative charged surface: 219.374	Volume: 336.125
Hydrophobic surface: 513.408	Hydrophilic surface: 119.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.