MMsINC Database Search


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MMsINC code: MMs03341928

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C24H20N2O5/c1-29-17-10-8-16(9-11-17)22-13-20(19-6-2-3-7-21(19)26-22)24(28)31-15-23(27)25-14-18-5-4-12-30-18/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)=111.142 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -6.49275	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.0134785	Sterimol/B1: 2.40931	Sterimol/B2: 3.02142	Sterimol/B3: 3.54022
Sterimol/B4: 13.5987	Sterimol/L: 19.5808

Surface and Volume Properties
Accessible surface: 728.456	Positive charged surface: 427.96	Negative charged surface: 289.117	Volume: 387.375
Hydrophobic surface: 595.501	Hydrophilic surface: 132.955

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

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Ions/Tautomers related molecules: no related molecules available.