MMsINC Database Search


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

MMsINC code: MMs00847692

Type: Neutral
Formula: C₁₆H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCN(C1)C(=O)N(C)C

InChI:

InChI=1/C16H22FN3O2/c1-19(2)16(22)20-9-3-4-13(11-20)15(21)18-10-12-5-7-14(17)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2175 kcal/mol

Physical Properties
Molecular Weight: 307.369 g/mol	logS: -1.93666	SlogP: 2.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0654122	Sterimol/B1: 2.27939	Sterimol/B2: 2.98138	Sterimol/B3: 4.27918
Sterimol/B4: 7.88379	Sterimol/L: 15.5203

Surface and Volume Properties
Accessible surface: 564.199	Positive charged surface: 402.892	Negative charged surface: 161.308	Volume: 294.25
Hydrophobic surface: 490.638	Hydrophilic surface: 73.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.