MMsINC Database Search


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MMsINC code: MMs02090640

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)Nc1cc(ccc1)C)CC

InChI:

InChI=1/C23H22N2O4/c1-4-29-23(28)18-15(3)24-20(19(18)16-10-6-5-7-11-16)21(26)22(27)25-17-12-8-9-14(2)13-17/h5-13,24H,4H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.606 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.20499	SlogP: 4.29664	Reactive groups: 0

Topological Properties
Globularity: 0.0547088	Sterimol/B1: 2.16361	Sterimol/B2: 4.50175	Sterimol/B3: 5.51907
Sterimol/B4: 7.82934	Sterimol/L: 19.7651

Surface and Volume Properties
Accessible surface: 691.503	Positive charged surface: 415.477	Negative charged surface: 276.026	Volume: 376.875
Hydrophobic surface: 556.113	Hydrophilic surface: 135.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.