MMsINC Database Search


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MMsINC code: MMs00197149

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

O(C)c1ccc(OC)cc1C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1cccnc1

InChI:

InChI=1/C24H20N2O5/c1-30-17-10-11-19(31-2)18(13-17)21-20(22(27)15-7-4-3-5-8-15)23(28)24(29)26(21)16-9-6-12-25-14-16/h3-14,20-21H,1-2H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.489 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -4.42742	SlogP: 3.3504	Reactive groups: 0

Topological Properties
Globularity: 0.200885	Sterimol/B1: 2.22051	Sterimol/B2: 2.26466	Sterimol/B3: 6.85204
Sterimol/B4: 9.07809	Sterimol/L: 15.8821

Surface and Volume Properties
Accessible surface: 657.843	Positive charged surface: 414.743	Negative charged surface: 243.1	Volume: 385.875
Hydrophobic surface: 540.156	Hydrophilic surface: 117.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00197153 ASINEX-ZINC00860904	MMs00197150 ASINEX-ZINC00860904	MMs00197151 ASINEX-ZINC00860904
MMs00197152 ASINEX-ZINC00860904