MMsINC Database Search


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MMsINC code: MMs00537034

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(\C=C(/O)\c1ccc(cc1C)C)C(=O)Nc1ncccc1

InChI:

InChI=1/C17H16N2O3/c1-11-6-7-13(12(2)9-11)14(20)10-15(21)17(22)19-16-5-3-4-8-18-16/h3-10,20H,1-2H3,(H,18,19,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6079 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.86708	SlogP: 2.80514	Reactive groups: 1

Topological Properties
Globularity: 0.0311838	Sterimol/B1: 2.63119	Sterimol/B2: 3.17939	Sterimol/B3: 3.42979
Sterimol/B4: 6.15143	Sterimol/L: 18.225

Surface and Volume Properties
Accessible surface: 551.962	Positive charged surface: 338.997	Negative charged surface: 212.966	Volume: 287.75
Hydrophobic surface: 435.455	Hydrophilic surface: 116.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00537036 CHEMBLOCK-ZINC03138385	MMs00537038 CHEMBLOCK-ZINC03138385	MMs00537037 CHEMBLOCK-ZINC03138385
MMs00537035 CHEMBLOCK-ZINC03138385