MMsINC Database Search


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MMsINC code: MMs01887119

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C/2\c3c(NC\2=O)cccc3)ccc1

InChI:

InChI=1/C24H17N3O3/c1-30-16-8-6-7-15(13-16)27-22(25-21-12-5-3-10-18(21)24(27)29)14-19-17-9-2-4-11-20(17)26-23(19)28/h2-14H,1H3,(H,26,28)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.801 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -6.59394	SlogP: 4.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0793176	Sterimol/B1: 2.31298	Sterimol/B2: 2.41588	Sterimol/B3: 5.62579
Sterimol/B4: 12.4339	Sterimol/L: 15.1514

Surface and Volume Properties
Accessible surface: 642.338	Positive charged surface: 392.928	Negative charged surface: 249.41	Volume: 367.75
Hydrophobic surface: 540.502	Hydrophilic surface: 101.836

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.