MMsINC Database Search


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MMsINC code: MMs01246355

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)CC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-2-13-7-9-14(10-8-13)21-17(23)12-27-18(24)11-22-19(25)15-5-3-4-6-16(15)20(22)26/h3-10H,2,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7629 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -5.32847	SlogP: 2.02687	Reactive groups: 1

Topological Properties
Globularity: 0.0247909	Sterimol/B1: 2.61301	Sterimol/B2: 3.26375	Sterimol/B3: 4.36248
Sterimol/B4: 4.85772	Sterimol/L: 22.3074

Surface and Volume Properties
Accessible surface: 654.709	Positive charged surface: 387.396	Negative charged surface: 267.313	Volume: 341.125
Hydrophobic surface: 465.878	Hydrophilic surface: 188.831

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.