MMsINC Database Search


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MMsINC code: MMs01438335

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃

SMILES:

Fc1cc(C(=O)c2cn(nc2)-c2ccccc2)c(OCC(=O)NCC)cc1

InChI:

InChI=1/C20H18FN3O3/c1-2-22-19(25)13-27-18-9-8-15(21)10-17(18)20(26)14-11-23-24(12-14)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.34 kcal/mol

Physical Properties
Molecular Weight: 367.38 g/mol	logS: -4.45674	SlogP: 2.7573	Reactive groups: 0

Topological Properties
Globularity: 0.0780775	Sterimol/B1: 2.53563	Sterimol/B2: 3.7274	Sterimol/B3: 4.24654
Sterimol/B4: 12.2933	Sterimol/L: 15.9509

Surface and Volume Properties
Accessible surface: 651.295	Positive charged surface: 368.514	Negative charged surface: 282.781	Volume: 339.875
Hydrophobic surface: 514.308	Hydrophilic surface: 136.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.