MMsINC Database Search


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MMsINC code: MMs00158494

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,19-20,26H,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.791 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.43863	SlogP: 3.34722	Reactive groups: 0

Topological Properties
Globularity: 0.104289	Sterimol/B1: 3.91393	Sterimol/B2: 4.09576	Sterimol/B3: 4.86023
Sterimol/B4: 6.19674	Sterimol/L: 17.3798

Surface and Volume Properties
Accessible surface: 628.524	Positive charged surface: 348.442	Negative charged surface: 280.082	Volume: 357.875
Hydrophobic surface: 467.928	Hydrophilic surface: 160.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00158495
ASINEX-ZINC00778890