MMsINC Database Search


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MMsINC code: MMs00785195

Type: Neutral
Formula: C₂₄H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)COc1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C24H18FN3O2/c1-29-20-9-10-22-23(13-20)28-24(27-22)18(14-26)11-17-3-2-4-21(12-17)30-15-16-5-7-19(25)8-6-16/h2-13H,15H2,1H3,(H,27,28)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.533 kcal/mol

Physical Properties
Molecular Weight: 399.425 g/mol	logS: -6.43428	SlogP: 5.62018	Reactive groups: 0

Topological Properties
Globularity: 0.0555934	Sterimol/B1: 2.54105	Sterimol/B2: 3.90177	Sterimol/B3: 4.24778
Sterimol/B4: 11.7145	Sterimol/L: 18.1454

Surface and Volume Properties
Accessible surface: 684.032	Positive charged surface: 401.632	Negative charged surface: 282.4	Volume: 378.625
Hydrophobic surface: 566.723	Hydrophilic surface: 117.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.