MMsINC Database Search


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MMsINC code: MMs02694784

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)\C=N\NC(=O)COc1ccccc1C(CC)C

InChI:

InChI=1/C19H21FN2O2/c1-3-14(2)17-6-4-5-7-18(17)24-13-19(23)22-21-12-15-8-10-16(20)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,22,23)/b21-12+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7017 kcal/mol

Physical Properties
Molecular Weight: 328.387 g/mol	logS: -5.61608	SlogP: 3.8683	Reactive groups: 0

Topological Properties
Globularity: 0.023472	Sterimol/B1: 1.969	Sterimol/B2: 2.48892	Sterimol/B3: 4.74433
Sterimol/B4: 8.98854	Sterimol/L: 18.2572

Surface and Volume Properties
Accessible surface: 630.657	Positive charged surface: 380.198	Negative charged surface: 250.459	Volume: 324.875
Hydrophobic surface: 500.011	Hydrophilic surface: 130.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.