MMsINC Database Search


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MMsINC code: MMs00348203

Type: Neutral
Formula: C₁₆H₂₂FN₃O₂

SMILES:

Fc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1

InChI:

InChI=1/C16H22FN3O2/c1-11-14(20-16(22)18-11)5-3-2-4-6-15(21)19-13-9-7-12(17)8-10-13/h7-11,14H,2-6H2,1H3,(H,19,21)(H2,18,20,22)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3095 kcal/mol

Physical Properties
Molecular Weight: 307.369 g/mol	logS: -3.37424	SlogP: 2.7846	Reactive groups: 0

Topological Properties
Globularity: 0.03275	Sterimol/B1: 1.969	Sterimol/B2: 2.58973	Sterimol/B3: 4.32208
Sterimol/B4: 5.34878	Sterimol/L: 19.2389

Surface and Volume Properties
Accessible surface: 584.327	Positive charged surface: 384.224	Negative charged surface: 200.103	Volume: 293.25
Hydrophobic surface: 414.746	Hydrophilic surface: 169.581

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.