MMsINC Database Search


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MMsINC code: MMs01706131

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)c1c(noc1C)C)CC

InChI:

InChI=1/C17H20FN3O3/c1-4-21(17(23)16-11(2)20-24-12(16)3)10-15(22)19-9-13-5-7-14(18)8-6-13/h5-8H,4,9-10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9442 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -3.26081	SlogP: 2.47544	Reactive groups: 0

Topological Properties
Globularity: 0.0800359	Sterimol/B1: 2.25005	Sterimol/B2: 2.42931	Sterimol/B3: 5.16045
Sterimol/B4: 7.66928	Sterimol/L: 17.309

Surface and Volume Properties
Accessible surface: 583.873	Positive charged surface: 330.405	Negative charged surface: 253.468	Volume: 314.25
Hydrophobic surface: 471.212	Hydrophilic surface: 112.661

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.