MMsINC Database Search


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

MMsINC code: MMs01049749

Type: Neutral
Formula: C₂₀H₂₆FN₃O₂

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)NCCCOCC

InChI:

InChI=1/C20H26FN3O2/c1-2-26-13-7-11-22-20(25)18-17-10-4-3-5-12-24(17)19(23-18)15-8-6-9-16(21)14-15/h6,8-9,14H,2-5,7,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6149 kcal/mol

Physical Properties
Molecular Weight: 359.445 g/mol	logS: -4.77652	SlogP: 3.83837	Reactive groups: 0

Topological Properties
Globularity: 0.0244642	Sterimol/B1: 2.90457	Sterimol/B2: 3.32755	Sterimol/B3: 5.83118
Sterimol/B4: 6.85301	Sterimol/L: 18.6678

Surface and Volume Properties
Accessible surface: 668.364	Positive charged surface: 480.388	Negative charged surface: 187.976	Volume: 353
Hydrophobic surface: 585.496	Hydrophilic surface: 82.868

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.