MMsINC Database Search


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MMsINC code: MMs00779933

Type: Neutral
Formula: C₂₆H₂₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)\C=C/c1cn(nc1-c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C26H21FN2O/c1-2-19-8-10-21(11-9-19)26-22(18-29(28-26)24-6-4-3-5-7-24)14-17-25(30)20-12-15-23(27)16-13-20/h3-18H,2H2,1H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.484 kcal/mol

Physical Properties
Molecular Weight: 396.465 g/mol	logS: -7.79672	SlogP: 6.13687	Reactive groups: 1

Topological Properties
Globularity: 0.0656401	Sterimol/B1: 2.47512	Sterimol/B2: 5.19358	Sterimol/B3: 5.63301
Sterimol/B4: 9.18	Sterimol/L: 17.2478

Surface and Volume Properties
Accessible surface: 694.696	Positive charged surface: 363.052	Negative charged surface: 331.645	Volume: 391.875
Hydrophobic surface: 636.894	Hydrophilic surface: 57.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.