MMsINC Database Search


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MMsINC code: MMs00199024

Type: Neutral
Formula: C₂₄H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(OC)cc1

InChI:

InChI=1/C24H19FN2O4/c1-31-19-10-6-16(7-11-19)21-20(22(28)17-4-8-18(25)9-5-17)23(29)24(30)27(21)14-15-3-2-12-26-13-15/h2-13,21,29H,14H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4017 kcal/mol

Physical Properties
Molecular Weight: 418.424 g/mol	logS: -4.71772	SlogP: 4.3697	Reactive groups: 1

Topological Properties
Globularity: 0.270097	Sterimol/B1: 3.58055	Sterimol/B2: 3.82218	Sterimol/B3: 6.35462
Sterimol/B4: 9.49608	Sterimol/L: 15.5394

Surface and Volume Properties
Accessible surface: 661.721	Positive charged surface: 398.351	Negative charged surface: 263.37	Volume: 383.125
Hydrophobic surface: 529.458	Hydrophilic surface: 132.263

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

MMs00199026
ASINEX-ZINC00864481