MMsINC Database Search


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MMsINC code: MMs01965492

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)Nc2ncccc2)C1=O

InChI:

InChI=1/C19H18N2O4/c1-11-13-6-8-15(22)12(2)18(13)25-19(24)14(11)7-9-17(23)21-16-5-3-4-10-20-16/h3-6,8,10,22H,7,9H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2588 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.7229	SlogP: 3.20702	Reactive groups: 0

Topological Properties
Globularity: 0.0422783	Sterimol/B1: 2.18317	Sterimol/B2: 3.42842	Sterimol/B3: 4.01858
Sterimol/B4: 6.75766	Sterimol/L: 19.2403

Surface and Volume Properties
Accessible surface: 593.761	Positive charged surface: 372.681	Negative charged surface: 221.081	Volume: 316.125
Hydrophobic surface: 441.7	Hydrophilic surface: 152.061

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.