MMsINC Database Search


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MMsINC code: MMs01958312

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C)c1c2c(-c3nccc4c5cc(OCC)ccc5n(c34)C2=O)ccc1OC

InChI:

InChI=1/C22H18N2O4/c1-4-28-12-5-7-16-15(11-12)13-9-10-23-19-14-6-8-17(26-2)21(27-3)18(14)22(25)24(16)20(13)19/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.172 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.54057	SlogP: 4.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0118191	Sterimol/B1: 2.60481	Sterimol/B2: 2.91498	Sterimol/B3: 4.86327
Sterimol/B4: 7.50315	Sterimol/L: 19.1815

Surface and Volume Properties
Accessible surface: 619.285	Positive charged surface: 431.78	Negative charged surface: 169.919	Volume: 344.25
Hydrophobic surface: 537.954	Hydrophilic surface: 81.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.