MMsINC Database Search


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MMsINC code: MMs01067926

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)Nc2cc(OC)ccc2)c(C)c(c1)C(=O)C

InChI:

InChI=1/C22H21FN2O3/c1-14-20(15(2)26)12-21(16-7-9-17(23)10-8-16)25(14)13-22(27)24-18-5-4-6-19(11-18)28-3/h4-12H,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.564 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.08474	SlogP: 4.71892	Reactive groups: 0

Topological Properties
Globularity: 0.137699	Sterimol/B1: 2.41967	Sterimol/B2: 3.00068	Sterimol/B3: 5.9266
Sterimol/B4: 10.0684	Sterimol/L: 15.5439

Surface and Volume Properties
Accessible surface: 639.567	Positive charged surface: 377.419	Negative charged surface: 262.148	Volume: 361.375
Hydrophobic surface: 559.104	Hydrophilic surface: 80.463

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.