MMsINC Database Search


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

MMsINC code: MMs01478985

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.811 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -6.0453	SlogP: 3.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0409229	Sterimol/B1: 3.17092	Sterimol/B2: 5.04984	Sterimol/B3: 5.76177
Sterimol/B4: 6.11922	Sterimol/L: 19.7806

Surface and Volume Properties
Accessible surface: 713.255	Positive charged surface: 412.613	Negative charged surface: 300.642	Volume: 388.25
Hydrophobic surface: 566.77	Hydrophilic surface: 146.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.