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MMsINC code: MMs02953130

Type: Neutral
Formula: C₂₅H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C25H17FN2O2/c26-22-11-5-17(6-12-22)15-28-16-21(23-3-1-2-4-24(23)28)13-20(14-27)18-7-9-19(10-8-18)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)=107.514 kcal/mol

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

Topological Properties
Globularity: 0.0839189	Sterimol/B1: 2.4192	Sterimol/B2: 2.79246	Sterimol/B3: 5.69366
Sterimol/B4: 9.77231	Sterimol/L: 18.1651

Surface and Volume Properties
Accessible surface: 662.416	Positive charged surface: 328.656	Negative charged surface: 327.984	Volume: 377.125
Hydrophobic surface: 495.612	Hydrophilic surface: 166.804

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

MMs02953131
PUBCHEM-ZINC02883140