MMsINC Database Search


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MMsINC code: MMs01789137

Type: Neutral
Formula: C₂₅H₁₈FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H18FN3O/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)28-24)14-22(29-23)25(30)27-15-16-6-2-1-3-7-16/h1-14,28H,15H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3321 kcal/mol

Physical Properties
Molecular Weight: 395.437 g/mol	logS: -7.02043	SlogP: 5.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0382172	Sterimol/B1: 3.61584	Sterimol/B2: 3.63773	Sterimol/B3: 5.44634
Sterimol/B4: 7.52725	Sterimol/L: 18.5546

Surface and Volume Properties
Accessible surface: 675.407	Positive charged surface: 342.134	Negative charged surface: 317.873	Volume: 374.375
Hydrophobic surface: 602.976	Hydrophilic surface: 72.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.