MMsINC Database Search


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MMsINC code: MMs00647678

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(N3C(=O)c4c(cccc4)C3=O)cc1)cc2

InChI:

InChI=1/C23H16N2O5/c26-21(24-15-7-10-19-20(13-15)30-12-11-29-19)14-5-8-16(9-6-14)25-22(27)17-3-1-2-4-18(17)23(25)28/h1-10,13H,11-12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.977 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -5.97818	SlogP: 3.5107	Reactive groups: 0

Topological Properties
Globularity: 0.00919233	Sterimol/B1: 2.74113	Sterimol/B2: 3.20978	Sterimol/B3: 3.59874
Sterimol/B4: 4.71548	Sterimol/L: 22.0654

Surface and Volume Properties
Accessible surface: 644.88	Positive charged surface: 377.23	Negative charged surface: 267.649	Volume: 357.875
Hydrophobic surface: 515.715	Hydrophilic surface: 129.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.