MMsINC Database Search


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MMsINC code: MMs02961561

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)Nc2nc(ccc2)C)c(C)c(c1)C(=O)C

InChI:

InChI=1/C22H22FN3O2/c1-14-5-4-6-21(24-14)25-22(28)11-12-26-15(2)19(16(3)27)13-20(26)17-7-9-18(23)10-8-17/h4-10,13H,11-12H2,1-3H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4231 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -4.28279	SlogP: 4.80384	Reactive groups: 0

Topological Properties
Globularity: 0.074341	Sterimol/B1: 2.16914	Sterimol/B2: 5.59355	Sterimol/B3: 6.44711
Sterimol/B4: 7.28345	Sterimol/L: 17.6738

Surface and Volume Properties
Accessible surface: 662.606	Positive charged surface: 379.313	Negative charged surface: 283.293	Volume: 365.625
Hydrophobic surface: 565.413	Hydrophilic surface: 97.193

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.