MMsINC Database Search


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MMsINC code: MMs00676656

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.611 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -5.84055	SlogP: 3.75352	Reactive groups: 0

Topological Properties
Globularity: 0.00986248	Sterimol/B1: 2.34246	Sterimol/B2: 2.54103	Sterimol/B3: 3.45162
Sterimol/B4: 6.54092	Sterimol/L: 20.15

Surface and Volume Properties
Accessible surface: 614.117	Positive charged surface: 335.306	Negative charged surface: 278.811	Volume: 339
Hydrophobic surface: 466.566	Hydrophilic surface: 147.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.