MMsINC Database Search


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

MMsINC code: MMs01505100

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1c(nc(C(OCC(=O)N2C(CCCC2C)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C20H24N2O4/c1-13-8-7-9-14(2)22(13)17(23)12-25-20(24)18-15(3)26-19(21-18)16-10-5-4-6-11-16/h4-6,10-11,13-14H,7-9,12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.002 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -5.20826	SlogP: 3.59632	Reactive groups: 0

Topological Properties
Globularity: 0.0277537	Sterimol/B1: 1.969	Sterimol/B2: 3.22304	Sterimol/B3: 3.92228
Sterimol/B4: 9.31902	Sterimol/L: 18.6345

Surface and Volume Properties
Accessible surface: 644.214	Positive charged surface: 415.888	Negative charged surface: 228.326	Volume: 346.75
Hydrophobic surface: 526.99	Hydrophilic surface: 117.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.