MMsINC Database Search


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MMsINC code: MMs01926014

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C22H16N2O4/c1-27-22(26)14-10-12-15(13-11-14)28-21-16-6-2-4-8-18(16)23-20(24-21)17-7-3-5-9-19(17)25/h2-13,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.365 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -6.93383	SlogP: 4.5813	Reactive groups: 0

Topological Properties
Globularity: 0.121758	Sterimol/B1: 2.25833	Sterimol/B2: 5.60197	Sterimol/B3: 6.66921
Sterimol/B4: 7.40808	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 644.181	Positive charged surface: 384.964	Negative charged surface: 252.213	Volume: 347.125
Hydrophobic surface: 539.463	Hydrophilic surface: 104.718

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.