MMsINC Database Search


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MMsINC code: MMs00158460

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C23H18N2O4/c1-14-4-6-16(7-5-14)21(27)19-20(15-8-10-18(26)11-9-15)25(23(29)22(19)28)17-3-2-12-24-13-17/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)=111.652 kcal/mol

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

Topological Properties
Globularity: 0.0981572	Sterimol/B1: 3.70539	Sterimol/B2: 3.86968	Sterimol/B3: 4.65686
Sterimol/B4: 6.77091	Sterimol/L: 17.3693

Surface and Volume Properties
Accessible surface: 627.786	Positive charged surface: 349.157	Negative charged surface: 278.629	Volume: 358.125
Hydrophobic surface: 466.321	Hydrophilic surface: 161.465

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

MMs00158461
ASINEX-ZINC00778876