MMsINC Database Search


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MMsINC code: MMs02206424

Type: Neutral
Formula: C₂₈H₁₈F₂N₂O₂

SMILES:

Fc1ccc(cc1)/C(=C\c1nc2c(n1-c1ccccc1)cccc2)/C(Oc1ccc(F)cc1)=O

InChI:

InChI=1/C28H18F2N2O2/c29-20-12-10-19(11-13-20)24(28(33)34-23-16-14-21(30)15-17-23)18-27-31-25-8-4-5-9-26(25)32(27)22-6-2-1-3-7-22/h1-18H/b24-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.955 kcal/mol

Physical Properties
Molecular Weight: 452.46 g/mol	logS: -8.3416	SlogP: 6.4499	Reactive groups: 0

Topological Properties
Globularity: 0.0761888	Sterimol/B1: 2.55941	Sterimol/B2: 3.53849	Sterimol/B3: 3.67078
Sterimol/B4: 12.1457	Sterimol/L: 18.1862

Surface and Volume Properties
Accessible surface: 719.892	Positive charged surface: 357.648	Negative charged surface: 362.243	Volume: 417.75
Hydrophobic surface: 684.332	Hydrophilic surface: 35.56

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: 0

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Ions/Tautomers related molecules: no related molecules available.