MMsINC Database Search


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MMsINC code: MMs01213254

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃

SMILES:

Fc1ccccc1C(=O)\N=C(/OC(C)C)\NCCCOC

InChI:

InChI=1/C15H21FN2O3/c1-11(2)21-15(17-9-6-10-20-3)18-14(19)12-7-4-5-8-13(12)16/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2498 kcal/mol

Physical Properties
Molecular Weight: 296.342 g/mol	logS: -3.38372	SlogP: 2.373	Reactive groups: 0

Topological Properties
Globularity: 0.0920733	Sterimol/B1: 2.22678	Sterimol/B2: 2.57069	Sterimol/B3: 4.93327
Sterimol/B4: 10.0371	Sterimol/L: 15.6887

Surface and Volume Properties
Accessible surface: 590.682	Positive charged surface: 412.776	Negative charged surface: 177.906	Volume: 289.875
Hydrophobic surface: 494.097	Hydrophilic surface: 96.585

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.