MMsINC Database Search


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MMsINC code: MMs00875835

Type: Neutral
Formula: C₂₂H₁₈FN₃

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)c(cc1)C

InChI:

InChI=1/C22H18FN3/c1-14-6-5-7-16(12-14)21-24-19-9-4-3-8-18(19)22(26-21)25-20-13-17(23)11-10-15(20)2/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9283 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -7.68103	SlogP: 5.79634	Reactive groups: 0

Topological Properties
Globularity: 0.0249613	Sterimol/B1: 2.85345	Sterimol/B2: 3.20695	Sterimol/B3: 5.89498
Sterimol/B4: 7.91622	Sterimol/L: 15.1938

Surface and Volume Properties
Accessible surface: 590.415	Positive charged surface: 312.672	Negative charged surface: 266.84	Volume: 336
Hydrophobic surface: 556.534	Hydrophilic surface: 33.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.