MMsINC Database Search


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MMsINC code: MMs00489191

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-17-12-11-16(18(23)20-15-9-5-2-6-10-15)21(17)19(24)25-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5641 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.11811	SlogP: 3.2193	Reactive groups: 0

Topological Properties
Globularity: 0.054536	Sterimol/B1: 3.09884	Sterimol/B2: 4.14985	Sterimol/B3: 4.2901
Sterimol/B4: 6.58068	Sterimol/L: 18.277

Surface and Volume Properties
Accessible surface: 609.613	Positive charged surface: 355.745	Negative charged surface: 253.867	Volume: 320.5
Hydrophobic surface: 506.395	Hydrophilic surface: 103.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.