MMsINC Database Search


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MMsINC code: MMs01065948

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)Nc3ccccc3OC)c2-n2cccc2)cc1

InChI:

InChI=1/C22H19FN4O2/c1-15-20(21(28)24-18-7-3-4-8-19(18)29-2)22(26-13-5-6-14-26)27(25-15)17-11-9-16(23)10-12-17/h3-14H,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.839 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -4.63988	SlogP: 4.37142	Reactive groups: 0

Topological Properties
Globularity: 0.0947865	Sterimol/B1: 2.27652	Sterimol/B2: 2.67458	Sterimol/B3: 5.59064
Sterimol/B4: 8.97151	Sterimol/L: 17.4092

Surface and Volume Properties
Accessible surface: 638.957	Positive charged surface: 365.543	Negative charged surface: 273.414	Volume: 365
Hydrophobic surface: 573.437	Hydrophilic surface: 65.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.