MMsINC Database Search


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MMsINC code: MMs00937099

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc(Nc2c3cc(OCC)ccc3ncc2C(OCC)=O)ccc1C

InChI:

InChI=1/C21H21FN2O3/c1-4-26-15-8-9-19-16(11-15)20(17(12-23-19)21(25)27-5-2)24-14-7-6-13(3)18(22)10-14/h6-12H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.125 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.13572	SlogP: 5.00132	Reactive groups: 0

Topological Properties
Globularity: 0.085023	Sterimol/B1: 3.49539	Sterimol/B2: 4.67066	Sterimol/B3: 5.1731
Sterimol/B4: 7.69526	Sterimol/L: 18.026

Surface and Volume Properties
Accessible surface: 651.898	Positive charged surface: 437.815	Negative charged surface: 210.811	Volume: 351.25
Hydrophobic surface: 539.094	Hydrophilic surface: 112.804

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.