MMsINC Database Search


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MMsINC code: MMs02644166

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccccc1\C=N\NC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C17H17FN2O2/c1-12-7-8-15(9-13(12)2)22-11-17(21)20-19-10-14-5-3-4-6-16(14)18/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.914 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -4.85779	SlogP: 2.97164	Reactive groups: 0

Topological Properties
Globularity: 0.00413289	Sterimol/B1: 2.37823	Sterimol/B2: 2.51216	Sterimol/B3: 3.0862
Sterimol/B4: 5.17573	Sterimol/L: 19.6355

Surface and Volume Properties
Accessible surface: 580.939	Positive charged surface: 344.849	Negative charged surface: 236.09	Volume: 290.5
Hydrophobic surface: 487.186	Hydrophilic surface: 93.753

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.