MMsINC Database Search


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MMsINC code: MMs01194932

Type: Neutral
Formula: C₂₁H₂₃FN₂O₃

SMILES:

Fc1cc(ccc1)Cn1c2c(cc1C(=O)NCCOC)c(OCC)ccc2

InChI:

InChI=1/C21H23FN2O3/c1-3-27-20-9-5-8-18-17(20)13-19(21(25)23-10-11-26-2)24(18)14-15-6-4-7-16(22)12-15/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.269 kcal/mol

Physical Properties
Molecular Weight: 370.424 g/mol	logS: -4.45095	SlogP: 3.87	Reactive groups: 0

Topological Properties
Globularity: 0.0935657	Sterimol/B1: 3.33175	Sterimol/B2: 3.85444	Sterimol/B3: 4.80003
Sterimol/B4: 8.02228	Sterimol/L: 17.5821

Surface and Volume Properties
Accessible surface: 635.239	Positive charged surface: 416.501	Negative charged surface: 212.933	Volume: 355.125
Hydrophobic surface: 552.422	Hydrophilic surface: 82.817

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.