MMsINC Database Search


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MMsINC code: MMs00835762

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(Nc1ncc(c3c1cccc3)C(OC)=O)cc2

InChI:

InChI=1/C19H16N2O4/c1-23-19(22)15-11-20-18(14-5-3-2-4-13(14)15)21-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.927 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.56753	SlogP: 3.5362	Reactive groups: 0

Topological Properties
Globularity: 0.0258201	Sterimol/B1: 2.49638	Sterimol/B2: 2.70355	Sterimol/B3: 3.27711
Sterimol/B4: 9.89499	Sterimol/L: 15.3718

Surface and Volume Properties
Accessible surface: 576.137	Positive charged surface: 404.626	Negative charged surface: 159.549	Volume: 308.875
Hydrophobic surface: 501.948	Hydrophilic surface: 74.189

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.