MMsINC Database Search


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MMsINC code: MMs02844164

Type: Neutral
Formula: C₁₂H₁₉FN₂O

SMILES:

Fc1cc(ccc1N)C(O)CNC(C)(C)C

InChI:

InChI=1/C12H19FN2O/c1-12(2,3)15-7-11(16)8-4-5-10(14)9(13)6-8/h4-6,11,15-16H,7,14H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5083 kcal/mol

Physical Properties
Molecular Weight: 226.295 g/mol	logS: -1.92033	SlogP: 1.9249	Reactive groups: 0

Topological Properties
Globularity: 0.101611	Sterimol/B1: 2.24393	Sterimol/B2: 2.71331	Sterimol/B3: 4.52334
Sterimol/B4: 5.16266	Sterimol/L: 14.2019

Surface and Volume Properties
Accessible surface: 461.015	Positive charged surface: 297.269	Negative charged surface: 163.746	Volume: 229.25
Hydrophobic surface: 298.47	Hydrophilic surface: 162.545

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

MMs02844165
PUBCHEM-ZINC02002314