MMsINC Database Search


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MMsINC code: MMs01945978

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)COc1cc(O)c(cc1)-c1ncncc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.115 kcal/mol

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

Topological Properties
Globularity: 0.0634732	Sterimol/B1: 2.47444	Sterimol/B2: 3.26285	Sterimol/B3: 3.66766
Sterimol/B4: 8.83791	Sterimol/L: 17.7814

Surface and Volume Properties
Accessible surface: 624.924	Positive charged surface: 373.728	Negative charged surface: 246.868	Volume: 349
Hydrophobic surface: 516.361	Hydrophilic surface: 108.563

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.