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MMsINC code: MMs03820871

Type: Neutral
Formula: C₂₅H₁₇FN₂O₂

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.291 kcal/mol

Physical Properties
Molecular Weight: 396.421 g/mol	logS: -6.23531	SlogP: 5.85748	Reactive groups: 0

Topological Properties
Globularity: 0.243904	Sterimol/B1: 2.72014	Sterimol/B2: 4.19005	Sterimol/B3: 5.04866
Sterimol/B4: 8.87393	Sterimol/L: 12.664

Surface and Volume Properties
Accessible surface: 624.401	Positive charged surface: 326.805	Negative charged surface: 291.819	Volume: 373.75
Hydrophobic surface: 445.525	Hydrophilic surface: 178.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03820872
PUBCHEM-ZINC06615633