MMsINC Database Search


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MMsINC code: MMs01972153

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C19H20N2O4/c1-3-25-16-10-8-13(12-17(16)24-2)9-11-18(22)21-15-7-5-4-6-14(15)19(20)23/h4-12H,3H2,1-2H3,(H2,20,23)(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.847 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.54078	SlogP: 2.8447	Reactive groups: 0

Topological Properties
Globularity: 0.0152065	Sterimol/B1: 2.63532	Sterimol/B2: 2.97816	Sterimol/B3: 3.29502
Sterimol/B4: 7.73954	Sterimol/L: 18.9468

Surface and Volume Properties
Accessible surface: 630.192	Positive charged surface: 410.576	Negative charged surface: 219.615	Volume: 326.875
Hydrophobic surface: 460.835	Hydrophilic surface: 169.357

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.