MMsINC Database Search


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MMsINC code: MMs00162230

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(N2C(C(C(=O)c3ccc(cc3)C)=C(O)C2=O)c2cccnc2)cc1

InChI:

InChI=1/C24H20N2O4/c1-15-5-7-16(8-6-15)22(27)20-21(17-4-3-13-25-14-17)26(24(29)23(20)28)18-9-11-19(30-2)12-10-18/h3-14,21,28H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.807 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.95262	SlogP: 4.27702	Reactive groups: 1

Topological Properties
Globularity: 0.214357	Sterimol/B1: 2.18997	Sterimol/B2: 3.55377	Sterimol/B3: 7.22154
Sterimol/B4: 7.87187	Sterimol/L: 17.378

Surface and Volume Properties
Accessible surface: 656.952	Positive charged surface: 406.695	Negative charged surface: 250.257	Volume: 378.125
Hydrophobic surface: 526.901	Hydrophilic surface: 130.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00162232
ASINEX-ZINC00783228