MMsINC Database Search


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MMsINC code: MMs01356164

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(CCOC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C25H22N2O4/c1-29-21-12-14-22(15-13-21)30-16-17-31-25(28)24-18-23(19-8-4-2-5-9-19)26-27(24)20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.877 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.36372	SlogP: 4.7837	Reactive groups: 0

Topological Properties
Globularity: 0.0415297	Sterimol/B1: 3.89348	Sterimol/B2: 4.11427	Sterimol/B3: 4.42628
Sterimol/B4: 6.04008	Sterimol/L: 21.8077

Surface and Volume Properties
Accessible surface: 694.855	Positive charged surface: 432.16	Negative charged surface: 262.695	Volume: 403.25
Hydrophobic surface: 623.424	Hydrophilic surface: 71.431

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.