MMsINC Database Search


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MMsINC code: MMs01481506

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-2-27-19-11-7-6-10-18(19)24-21(25)20(16-8-4-3-5-9-16)28-22(26)17-12-14-23-15-13-17/h3-15,20H,2H2,1H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.105 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.65039	SlogP: 4.1126	Reactive groups: 0

Topological Properties
Globularity: 0.175641	Sterimol/B1: 2.29187	Sterimol/B2: 5.1619	Sterimol/B3: 5.84626
Sterimol/B4: 7.59875	Sterimol/L: 16.9888

Surface and Volume Properties
Accessible surface: 671.539	Positive charged surface: 424.898	Negative charged surface: 246.641	Volume: 361.25
Hydrophobic surface: 573.874	Hydrophilic surface: 97.665

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.