MMsINC Database Search


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MMsINC code: MMs02150583

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(NC(=O)Nc2ccc(Oc3ccc(cc3)C(C)(C)C)nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.662 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -6.40244	SlogP: 5.9545	Reactive groups: 0

Topological Properties
Globularity: 0.0463087	Sterimol/B1: 2.89634	Sterimol/B2: 3.12065	Sterimol/B3: 4.97907
Sterimol/B4: 5.65939	Sterimol/L: 21.1007

Surface and Volume Properties
Accessible surface: 672.656	Positive charged surface: 416.337	Negative charged surface: 256.319	Volume: 363.75
Hydrophobic surface: 552.034	Hydrophilic surface: 120.622

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: 1

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Ions/Tautomers related molecules: no related molecules available.