MMsINC Database Search


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MMsINC code: MMs00640741

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(OC(=O)CC)cc3)cc1)cc(cc2)C

InChI:

InChI=1/C24H20N2O4/c1-3-22(27)29-19-11-7-16(8-12-19)23(28)25-18-9-5-17(6-10-18)24-26-20-14-15(2)4-13-21(20)30-24/h4-14H,3H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.632 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -7.69975	SlogP: 5.37092	Reactive groups: 0

Topological Properties
Globularity: 0.0100976	Sterimol/B1: 2.4665	Sterimol/B2: 2.94794	Sterimol/B3: 4.46566
Sterimol/B4: 5.27868	Sterimol/L: 25.2692

Surface and Volume Properties
Accessible surface: 717.552	Positive charged surface: 421.607	Negative charged surface: 295.946	Volume: 381.375
Hydrophobic surface: 585.009	Hydrophilic surface: 132.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.