MMsINC Database Search


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MMsINC code: MMs02979845

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)C

InChI:

InChI=1/C19H18N2O4/c1-25-17(22)13-20-19(24)16(12-14-8-4-2-5-9-14)21-18(23)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,20,24)(H,21,23)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.908 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.45102	SlogP: 1.7467	Reactive groups: 1

Topological Properties
Globularity: 0.0364215	Sterimol/B1: 2.99006	Sterimol/B2: 3.47973	Sterimol/B3: 4.66494
Sterimol/B4: 8.04551	Sterimol/L: 17.7457

Surface and Volume Properties
Accessible surface: 607.415	Positive charged surface: 361.006	Negative charged surface: 246.409	Volume: 321.375
Hydrophobic surface: 491.83	Hydrophilic surface: 115.585

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.