MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00661327

Type: Neutral
Formula: C₂₄H₁₉FN₂O₄

SMILES:

Fc1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C24H19FN2O4/c1-31-19-9-3-7-17(12-19)22(28)20-21(16-6-2-8-18(25)11-16)27(24(30)23(20)29)14-15-5-4-10-26-13-15/h2-13,21,29H,14H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9732 kcal/mol

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

Topological Properties
Globularity: 0.216732	Sterimol/B1: 4.23965	Sterimol/B2: 5.82841	Sterimol/B3: 6.19904
Sterimol/B4: 7.60765	Sterimol/L: 15.6124

Surface and Volume Properties
Accessible surface: 663.949	Positive charged surface: 400.488	Negative charged surface: 263.461	Volume: 384
Hydrophobic surface: 532.27	Hydrophilic surface: 131.679

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00661329
CHEMBRIDGE-ZINC01109519