MMsINC Database Search


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MMsINC code: MMs01073445

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C19H18N2O4/c1-13(22)21(2)16-7-5-15(6-8-16)20-19(23)10-4-14-3-9-17-18(11-14)25-12-24-17/h3-11H,12H2,1-2H3,(H,20,23)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.428 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.91925	SlogP: 3.0499	Reactive groups: 0

Topological Properties
Globularity: 0.00845307	Sterimol/B1: 2.49221	Sterimol/B2: 2.69238	Sterimol/B3: 3.86348
Sterimol/B4: 4.01338	Sterimol/L: 21.4755

Surface and Volume Properties
Accessible surface: 604.276	Positive charged surface: 370.547	Negative charged surface: 233.73	Volume: 318
Hydrophobic surface: 471.455	Hydrophilic surface: 132.821

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.