MMsINC Database Search


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MMsINC code: MMs00706504

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc2c1cccc2)-c1ccc(OCCC)cc1

InChI:

InChI=1/C25H22N2O4/c1-3-16-30-19-12-8-17(9-13-19)23-26-22-7-5-4-6-21(22)24(27-23)31-20-14-10-18(11-15-20)25(28)29-2/h4-15H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.705 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -7.87514	SlogP: 5.6645	Reactive groups: 0

Topological Properties
Globularity: 0.012027	Sterimol/B1: 2.47211	Sterimol/B2: 2.77157	Sterimol/B3: 8.27487
Sterimol/B4: 8.81425	Sterimol/L: 17.6931

Surface and Volume Properties
Accessible surface: 725.665	Positive charged surface: 452.387	Negative charged surface: 262.311	Volume: 395
Hydrophobic surface: 621.015	Hydrophilic surface: 104.65

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.