MMsINC Database Search


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MMsINC code: MMs01544518

Type: Neutral
Formula: C₁₇H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(CC)C)C1=O)CC

InChI:

InChI=1/C17H22FN3O3/c1-4-11(3)19-14(22)10-21-15(23)17(5-2,20-16(21)24)12-6-8-13(18)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,24)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5939 kcal/mol

Physical Properties
Molecular Weight: 335.379 g/mol	logS: -3.65511	SlogP: 2.209	Reactive groups: 0

Topological Properties
Globularity: 0.138366	Sterimol/B1: 2.06969	Sterimol/B2: 5.51127	Sterimol/B3: 5.87763
Sterimol/B4: 6.27346	Sterimol/L: 13.6787

Surface and Volume Properties
Accessible surface: 581.935	Positive charged surface: 352.646	Negative charged surface: 229.289	Volume: 316.25
Hydrophobic surface: 414.041	Hydrophilic surface: 167.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.