MMsINC Database Search


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MMsINC code: MMs01955850

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂

SMILES:

Fc1ccccc1COc1cc(O)c(cc1)-c1ncncc1-c1ccccc1

InChI:

InChI=1/C23H17FN2O2/c24-21-9-5-4-8-17(21)14-28-18-10-11-19(22(27)12-18)23-20(13-25-15-26-23)16-6-2-1-3-7-16/h1-13,15,27H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.434 kcal/mol

Physical Properties
Molecular Weight: 372.399 g/mol	logS: -6.86061	SlogP: 5.5007	Reactive groups: 0

Topological Properties
Globularity: 0.0588564	Sterimol/B1: 2.43476	Sterimol/B2: 3.09918	Sterimol/B3: 4.15759
Sterimol/B4: 8.80354	Sterimol/L: 17.5153

Surface and Volume Properties
Accessible surface: 620.042	Positive charged surface: 371.18	Negative charged surface: 244.534	Volume: 350.625
Hydrophobic surface: 516.435	Hydrophilic surface: 103.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.