MMsINC Database Search


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MMsINC code: MMs01956488

Type: Neutral
Formula: C₂₃H₁₈FN₃O₂

SMILES:

Fc1ccccc1COc1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C23H18FN3O2/c24-20-9-5-4-8-16(20)14-29-17-10-11-18(21(28)12-17)22-19(13-26-23(25)27-22)15-6-2-1-3-7-15/h1-13,28H,14H2,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1483 kcal/mol

Physical Properties
Molecular Weight: 387.414 g/mol	logS: -7.18323	SlogP: 5.0829	Reactive groups: 0

Topological Properties
Globularity: 0.0570783	Sterimol/B1: 2.41233	Sterimol/B2: 3.14857	Sterimol/B3: 4.17694
Sterimol/B4: 9.27028	Sterimol/L: 17.9619

Surface and Volume Properties
Accessible surface: 644.387	Positive charged surface: 388.35	Negative charged surface: 251.427	Volume: 360.25
Hydrophobic surface: 495.08	Hydrophilic surface: 149.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.