MMsINC Database Search


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MMsINC code: MMs01549976

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(OCC(=O)c1ccccc1)=O)-c1ccccc1

InChI:

InChI=1/C25H20N2O4/c1-30-21-14-12-19(13-15-21)24-22(16-27(26-24)20-10-6-3-7-11-20)25(29)31-17-23(28)18-8-4-2-5-9-18/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.262 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -6.46533	SlogP: 4.5876	Reactive groups: 0

Topological Properties
Globularity: 0.0134551	Sterimol/B1: 2.54442	Sterimol/B2: 2.56212	Sterimol/B3: 3.39547
Sterimol/B4: 14.3403	Sterimol/L: 18.9165

Surface and Volume Properties
Accessible surface: 723.652	Positive charged surface: 405.859	Negative charged surface: 317.793	Volume: 395
Hydrophobic surface: 621.414	Hydrophilic surface: 102.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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.