MMsINC Database Search


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MMsINC code: MMs00851681

Type: Neutral
Formula: C₁₉H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1noc2c1CC(CC2)C(C)(C)C

InChI:

InChI=1/C19H23FN2O2/c1-19(2,3)13-6-9-16-15(10-13)17(22-24-16)18(23)21-11-12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5004 kcal/mol

Physical Properties
Molecular Weight: 330.403 g/mol	logS: -5.54285	SlogP: 4.16104	Reactive groups: 0

Topological Properties
Globularity: 0.0548693	Sterimol/B1: 2.19383	Sterimol/B2: 3.31829	Sterimol/B3: 5.11191
Sterimol/B4: 6.10769	Sterimol/L: 18.381

Surface and Volume Properties
Accessible surface: 586.033	Positive charged surface: 352.061	Negative charged surface: 233.971	Volume: 322
Hydrophobic surface: 455.333	Hydrophilic surface: 130.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.