MMsINC Database Search


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

MMsINC code: MMs00661933

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C20H20N2O4/c1-12-7-8-14(13(2)9-12)17(23)10-20(26)15-5-3-4-6-16(15)22(19(20)25)11-18(21)24/h3-9,26H,10-11H2,1-2H3,(H2,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.907 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.60841	SlogP: 1.90744	Reactive groups: 0

Topological Properties
Globularity: 0.137971	Sterimol/B1: 2.55498	Sterimol/B2: 5.45767	Sterimol/B3: 5.81467
Sterimol/B4: 5.86538	Sterimol/L: 15.5817

Surface and Volume Properties
Accessible surface: 593.178	Positive charged surface: 363.069	Negative charged surface: 230.109	Volume: 331.625
Hydrophobic surface: 426.89	Hydrophilic surface: 166.288

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.