MMsINC Database Search


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MMsINC code: MMs00860158

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H16N2O3/c1-26-22(25)16-11-13-17(14-12-16)27-21-18-9-5-6-10-19(18)23-20(24-21)15-7-3-2-4-8-15/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7361 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -7.29578	SlogP: 4.8757	Reactive groups: 0

Topological Properties
Globularity: 0.0440448	Sterimol/B1: 3.0404	Sterimol/B2: 4.2318	Sterimol/B3: 5.46268
Sterimol/B4: 7.81986	Sterimol/L: 17.1699

Surface and Volume Properties
Accessible surface: 621.284	Positive charged surface: 366.287	Negative charged surface: 244.334	Volume: 340.375
Hydrophobic surface: 553.69	Hydrophilic surface: 67.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.