MMsINC Database Search


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MMsINC code: MMs00679181

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNc1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H20N2O3/c28-25(27-22-10-4-6-18-5-1-2-9-21(18)22)19-7-3-8-20(14-19)26-15-17-11-12-23-24(13-17)30-16-29-23/h1-14,26H,15-16H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.498 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.75221	SlogP: 5.6993	Reactive groups: 0

Topological Properties
Globularity: 0.022934	Sterimol/B1: 3.7104	Sterimol/B2: 3.866	Sterimol/B3: 4.44902
Sterimol/B4: 6.22514	Sterimol/L: 21.9605

Surface and Volume Properties
Accessible surface: 680.091	Positive charged surface: 393.971	Negative charged surface: 275.763	Volume: 378.625
Hydrophobic surface: 577.125	Hydrophilic surface: 102.966

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.