MMsINC Database Search


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MMsINC code: MMs01030511

Type: Neutral
Formula: C₂₁H₂₃FN₂O₃

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNCCCOC)c1C(O)=O

InChI:

InChI=1/C21H23FN2O3/c1-27-12-6-11-23-13-17-16-8-3-5-10-19(16)24(20(17)21(25)26)14-15-7-2-4-9-18(15)22/h2-5,7-10,23H,6,11-14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9205 kcal/mol

Physical Properties
Molecular Weight: 370.424 g/mol	logS: -3.8389	SlogP: 4.1858	Reactive groups: 0

Topological Properties
Globularity: 0.0469486	Sterimol/B1: 3.4749	Sterimol/B2: 3.70463	Sterimol/B3: 4.46794
Sterimol/B4: 7.07116	Sterimol/L: 19.0348

Surface and Volume Properties
Accessible surface: 636.719	Positive charged surface: 436.815	Negative charged surface: 194.854	Volume: 359.375
Hydrophobic surface: 533.414	Hydrophilic surface: 103.305

Pharmacophoric Properties
Hydrogen bond donors: 3	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.