MMsINC Database Search


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MMsINC code: MMs01928352

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O(c1ccccc1C(OC)=O)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.238 kcal/mol

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

Topological Properties
Globularity: 0.138099	Sterimol/B1: 2.65572	Sterimol/B2: 4.56904	Sterimol/B3: 5.99512
Sterimol/B4: 7.95461	Sterimol/L: 16.3166

Surface and Volume Properties
Accessible surface: 637.985	Positive charged surface: 387.235	Negative charged surface: 243.151	Volume: 345.75
Hydrophobic surface: 544.703	Hydrophilic surface: 93.282

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.