MMsINC Database Search


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MMsINC code: MMs03193168

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(O\N=C(/N)\Cc1ccccc1OC)=O)c1ccc(cc1C)C

InChI:

InChI=1/C19H22N2O4/c1-13-8-9-16(14(2)10-13)24-12-19(22)25-21-18(20)11-15-6-4-5-7-17(15)23-3/h4-10H,11-12H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.122 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.75129	SlogP: 2.74891	Reactive groups: 0

Topological Properties
Globularity: 0.0785376	Sterimol/B1: 4.80883	Sterimol/B2: 4.98981	Sterimol/B3: 5.19959
Sterimol/B4: 5.30025	Sterimol/L: 16.7133

Surface and Volume Properties
Accessible surface: 643.284	Positive charged surface: 453.795	Negative charged surface: 189.488	Volume: 335.25
Hydrophobic surface: 537.852	Hydrophilic surface: 105.432

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.