MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01125040

Type: Neutral
Formula: C₂₁H₂₆FN₃O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CCN(C(=O)c1ccoc1)C(C)C

InChI:

InChI=1/C21H26FN3O3/c1-16(2)25(21(27)17-8-14-28-15-17)9-7-20(26)24-12-10-23(11-13-24)19-6-4-3-5-18(19)22/h3-6,8,14-16H,7,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.458 kcal/mol

Physical Properties
Molecular Weight: 387.455 g/mol	logS: -3.79216	SlogP: 3.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0720555	Sterimol/B1: 2.56426	Sterimol/B2: 3.37099	Sterimol/B3: 4.08846
Sterimol/B4: 8.80325	Sterimol/L: 17.4596

Surface and Volume Properties
Accessible surface: 645.971	Positive charged surface: 391.714	Negative charged surface: 254.257	Volume: 371.25
Hydrophobic surface: 538.892	Hydrophilic surface: 107.079

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.