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CHEMBRIDGE-ZINC02875392

MMsINC code: MMs00731647

Type: Ionized
Formula: C₂₅H₁₆FN₂O₂-

SMILES:

Fc1cc(ccc1)/C(=C\c1c2c(n(c1)Cc1cc(ccc1)C(=O)[O-])cccc2)/C#N

InChI:

InChI=1/C25H17FN2O2/c26-22-8-4-6-18(13-22)20(14-27)12-21-16-28(24-10-2-1-9-23(21)24)15-17-5-3-7-19(11-17)25(29)30/h1-13,16H,15H2,(H,29,30)/p-1/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5087 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.413 g/mol	logS: -6.49576	SlogP: 4.52278	Reactive groups: 0

Topological Properties
Globularity: 0.162319	Sterimol/B1: 2.57063	Sterimol/B2: 4.51621	Sterimol/B3: 5.03685
Sterimol/B4: 9.69021	Sterimol/L: 16.8696

Surface and Volume Properties
Accessible surface: 658.597	Positive charged surface: 306.725	Negative charged surface: 347.963	Volume: 379
Hydrophobic surface: 486.273	Hydrophilic surface: 172.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00731646
CHEMBRIDGE-ZINC02875392