MMsINC Database Search


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MMsINC code: MMs02686752

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C

InChI:

InChI=1/C18H19FN2O2/c1-18(2,3)21-17(23)13-9-5-7-11-15(13)20-16(22)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.982 kcal/mol

Physical Properties
Molecular Weight: 314.36 g/mol	logS: -4.77761	SlogP: 3.6063	Reactive groups: 0

Topological Properties
Globularity: 0.0626357	Sterimol/B1: 2.42672	Sterimol/B2: 2.60723	Sterimol/B3: 4.76903
Sterimol/B4: 8.82258	Sterimol/L: 14.9269

Surface and Volume Properties
Accessible surface: 557.45	Positive charged surface: 319.558	Negative charged surface: 237.891	Volume: 302.875
Hydrophobic surface: 463.278	Hydrophilic surface: 94.172

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.