MMsINC Database Search


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MMsINC code: MMs01371877

Type: Neutral
Formula: C₂₁H₂₅FN₂O₄

SMILES:

Fc1ccccc1C(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC

InChI:

InChI=1/C21H25FN2O4/c1-3-27-19-14-18(24-9-11-26-12-10-24)20(28-4-2)13-17(19)23-21(25)15-7-5-6-8-16(15)22/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.55 kcal/mol

Physical Properties
Molecular Weight: 388.439 g/mol	logS: -4.62392	SlogP: 3.712	Reactive groups: 0

Topological Properties
Globularity: 0.0518119	Sterimol/B1: 2.32185	Sterimol/B2: 3.31472	Sterimol/B3: 3.88522
Sterimol/B4: 12.1931	Sterimol/L: 17.5588

Surface and Volume Properties
Accessible surface: 678.208	Positive charged surface: 491.182	Negative charged surface: 187.026	Volume: 368.125
Hydrophobic surface: 576.224	Hydrophilic surface: 101.984

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.