MMsINC Database Search


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MMsINC code: MMs01066100

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C25H22N2O4/c1-17-23(16-30-21-8-4-3-5-9-21)27-25(31-17)19-13-11-18(12-14-19)24(28)26-20-7-6-10-22(15-20)29-2/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.219 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -7.19003	SlogP: 5.75632	Reactive groups: 0

Topological Properties
Globularity: 0.0292283	Sterimol/B1: 2.26911	Sterimol/B2: 3.38617	Sterimol/B3: 4.30542
Sterimol/B4: 7.69263	Sterimol/L: 23.6435

Surface and Volume Properties
Accessible surface: 743.437	Positive charged surface: 448.005	Negative charged surface: 295.433	Volume: 400
Hydrophobic surface: 658.597	Hydrophilic surface: 84.84

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.