MMsINC Database Search


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

MMsINC code: MMs00190253

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C1NC(=O)NC(C)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-12-17(19(23)13-7-5-4-6-8-13)18(22-20(24)21-12)14-9-10-15(25-2)16(11-14)26-3/h4-11,18H,1-3H3,(H2,21,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2687 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.3094	SlogP: 3.3101	Reactive groups: 1

Topological Properties
Globularity: 0.191111	Sterimol/B1: 2.30466	Sterimol/B2: 3.20833	Sterimol/B3: 5.69405
Sterimol/B4: 9.11146	Sterimol/L: 14.3224

Surface and Volume Properties
Accessible surface: 575.954	Positive charged surface: 385.295	Negative charged surface: 190.659	Volume: 334.625
Hydrophobic surface: 447.11	Hydrophilic surface: 128.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.