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MMsINC code: MMs02844235

Type: Neutral
Formula: C₁₂H₁₈FIN₂O

SMILES:

Ic1cc(cc(F)c1N)C(O)CNC(C)(C)C

InChI:

InChI=1/C12H18FIN2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2 kcal/mol

Physical Properties
Molecular Weight: 352.191 g/mol	logS: -2.91185	SlogP: 2.5295	Reactive groups: 0

Topological Properties
Globularity: 0.103953	Sterimol/B1: 2.63431	Sterimol/B2: 3.91136	Sterimol/B3: 4.94364
Sterimol/B4: 5.32212	Sterimol/L: 14.1999

Surface and Volume Properties
Accessible surface: 498.828	Positive charged surface: 262.512	Negative charged surface: 236.315	Volume: 260.375
Hydrophobic surface: 345.63	Hydrophilic surface: 153.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02844236
PUBCHEM-ZINC02002439