MMsINC Database Search


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MMsINC code: MMs02023331

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-23-16-9-5-2-6-12(16)10-20-18(22)17(21)14-11-19-15-8-4-3-7-13(14)15/h2-9,11,19H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3492 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.97054	SlogP: 2.942	Reactive groups: 0

Topological Properties
Globularity: 0.0824132	Sterimol/B1: 2.19886	Sterimol/B2: 2.30171	Sterimol/B3: 5.85893
Sterimol/B4: 6.09117	Sterimol/L: 17.3181

Surface and Volume Properties
Accessible surface: 569.166	Positive charged surface: 343.455	Negative charged surface: 219.76	Volume: 295
Hydrophobic surface: 443.344	Hydrophilic surface: 125.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.