MMsINC Database Search


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MMsINC code: MMs01443038

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1CCC2(NC(=O)N(CCOc3ccccc3)C2=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O4/c22-17-19(10-12-25-16-9-5-4-8-15(16)19)20-18(23)21(17)11-13-24-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8794 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.0481	SlogP: 2.6067	Reactive groups: 0

Topological Properties
Globularity: 0.075169	Sterimol/B1: 3.37685	Sterimol/B2: 4.19988	Sterimol/B3: 4.40706
Sterimol/B4: 5.42303	Sterimol/L: 17.2066

Surface and Volume Properties
Accessible surface: 571.25	Positive charged surface: 346.396	Negative charged surface: 224.854	Volume: 313
Hydrophobic surface: 485.337	Hydrophilic surface: 85.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.