MMsINC Database Search


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MMsINC code: MMs03285193

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1cccc1CN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C22H18N2O4/c1-14-6-8-15(9-7-14)20(25)18-19(16-4-2-10-23-12-16)24(22(27)21(18)26)13-17-5-3-11-28-17/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7992 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -4.49619	SlogP: 3.49662	Reactive groups: 0

Topological Properties
Globularity: 0.173264	Sterimol/B1: 2.88005	Sterimol/B2: 4.27182	Sterimol/B3: 6.02283
Sterimol/B4: 6.62084	Sterimol/L: 16.2767

Surface and Volume Properties
Accessible surface: 587.225	Positive charged surface: 329.661	Negative charged surface: 257.565	Volume: 350.625
Hydrophobic surface: 464.794	Hydrophilic surface: 122.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.