MMsINC Database Search


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MMsINC code: MMs01207258

Type: Neutral
Formula: C₂₃H₂₈F₂N₂O₃

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(C)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4097 kcal/mol

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

Topological Properties
Globularity: 0.218619	Sterimol/B1: 2.63632	Sterimol/B2: 5.47133	Sterimol/B3: 6.77245
Sterimol/B4: 7.05561	Sterimol/L: 15.8808

Surface and Volume Properties
Accessible surface: 679.417	Positive charged surface: 426.483	Negative charged surface: 252.934	Volume: 399.375
Hydrophobic surface: 602.046	Hydrophilic surface: 77.371

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.