MMsINC Database Search


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

MMsINC code: MMs01560830

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCc1cc(OC)ccc1)=O

InChI:

InChI=1/C24H20N2O5/c1-29-17-7-4-6-16(12-17)14-25-23(27)15-31-24(28)19-13-21(22-10-5-11-30-22)26-20-9-3-2-8-18(19)20/h2-13H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.789 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -6.30863	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.0276566	Sterimol/B1: 2.47644	Sterimol/B2: 5.85909	Sterimol/B3: 6.12739
Sterimol/B4: 7.44305	Sterimol/L: 20.4891

Surface and Volume Properties
Accessible surface: 737.073	Positive charged surface: 445.3	Negative charged surface: 286.399	Volume: 389.25
Hydrophobic surface: 611.997	Hydrophilic surface: 125.076

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.