MMsINC Database Search


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MMsINC code: MMs02208275

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O\1c2c(C=C(C(=O)Nc3ccccc3)/C/1=N/c1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C25H20N2O4/c1-2-30-25(29)17-12-14-20(15-13-17)27-24-21(16-18-8-6-7-11-22(18)31-24)23(28)26-19-9-4-3-5-10-19/h3-16H,2H2,1H3,(H,26,28)/b27-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.442 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -7.40459	SlogP: 5.008	Reactive groups: 0

Topological Properties
Globularity: 0.0512262	Sterimol/B1: 2.33516	Sterimol/B2: 4.96771	Sterimol/B3: 5.54441
Sterimol/B4: 9.86873	Sterimol/L: 19.0711

Surface and Volume Properties
Accessible surface: 713.83	Positive charged surface: 418.773	Negative charged surface: 295.057	Volume: 394.75
Hydrophobic surface: 611.234	Hydrophilic surface: 102.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.