MMsINC Database Search


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MMsINC code: MMs02729371

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc(N2C(=O)c3c(cccc3)C2=O)c(cc1)C)C

InChI:

InChI=1/C23H18N2O4/c1-13-7-10-20(26)18(11-13)24-21(27)15-9-8-14(2)19(12-15)25-22(28)16-5-3-4-6-17(16)23(25)29/h3-12,26H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.09 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.00102	SlogP: 4.06194	Reactive groups: 0

Topological Properties
Globularity: 0.0474933	Sterimol/B1: 2.00246	Sterimol/B2: 3.37975	Sterimol/B3: 4.80036
Sterimol/B4: 8.62344	Sterimol/L: 18.3644

Surface and Volume Properties
Accessible surface: 646.414	Positive charged surface: 351	Negative charged surface: 295.414	Volume: 359.875
Hydrophobic surface: 500.24	Hydrophilic surface: 146.174

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.