MMsINC Database Search


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

MMsINC code: MMs00511278

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H20N2O4/c1-14-7-5-6-10-16(14)21-19(24)17-11-12-18(23)22(17)20(25)26-13-15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3864 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.27858	SlogP: 3.52772	Reactive groups: 0

Topological Properties
Globularity: 0.0447024	Sterimol/B1: 3.30775	Sterimol/B2: 4.05372	Sterimol/B3: 5.39162
Sterimol/B4: 6.06819	Sterimol/L: 18.1258

Surface and Volume Properties
Accessible surface: 625.184	Positive charged surface: 377.704	Negative charged surface: 247.479	Volume: 336.125
Hydrophobic surface: 536.159	Hydrophilic surface: 89.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.