MMsINC Database Search


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MMsINC code: MMs01205863

Type: Neutral
Formula: C₂₃H₂₈F₂N₂O₃

SMILES:

Fc1cc(F)ccc1Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(C)c(C)c1C

InChI:

InChI=1/C23H28F2N2O3/c1-5-30-23(29)17-8-10-26(11-9-17)22(28)21-15(3)14(2)16(4)27(21)13-18-6-7-19(24)12-20(18)25/h6-7,12,17H,5,8-11,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1834 kcal/mol

Physical Properties
Molecular Weight: 418.484 g/mol	logS: -3.9516	SlogP: 4.42156	Reactive groups: 0

Topological Properties
Globularity: 0.226495	Sterimol/B1: 2.65788	Sterimol/B2: 6.03054	Sterimol/B3: 6.35507
Sterimol/B4: 7.15766	Sterimol/L: 15.8242

Surface and Volume Properties
Accessible surface: 674.363	Positive charged surface: 437.618	Negative charged surface: 236.745	Volume: 400.375
Hydrophobic surface: 595.235	Hydrophilic surface: 79.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.