MMsINC Database Search


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MMsINC code: MMs02786482

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CN1C(=O)\C(=C/c2ccc(cc2)C(C)C)\C(=O)NC1=O

InChI:

InChI=1/C22H22N2O4/c1-14(2)17-8-4-15(5-9-17)12-19-20(25)23-22(27)24(21(19)26)13-16-6-10-18(28-3)11-7-16/h4-12,14H,13H2,1-3H3,(H,23,25,27)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4557 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.02775	SlogP: 3.747	Reactive groups: 0

Topological Properties
Globularity: 0.0863816	Sterimol/B1: 2.47877	Sterimol/B2: 3.84161	Sterimol/B3: 4.39865
Sterimol/B4: 9.20626	Sterimol/L: 16.9784

Surface and Volume Properties
Accessible surface: 644.43	Positive charged surface: 425.735	Negative charged surface: 218.695	Volume: 363.375
Hydrophobic surface: 473.59	Hydrophilic surface: 170.84

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.