MMsINC Database Search


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

MMsINC code: MMs01047023

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccccc1NC(=O)N1CC(Oc2c1cccc2)CC

InChI:

InChI=1/C17H17FN2O2/c1-2-12-11-20(15-9-5-6-10-16(15)22-12)17(21)19-14-8-4-3-7-13(14)18/h3-10,12H,2,11H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9139 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -4.16924	SlogP: 4.0352	Reactive groups: 0

Topological Properties
Globularity: 0.0238211	Sterimol/B1: 2.4163	Sterimol/B2: 2.53833	Sterimol/B3: 3.74729
Sterimol/B4: 8.92857	Sterimol/L: 14.8313

Surface and Volume Properties
Accessible surface: 526.283	Positive charged surface: 319.534	Negative charged surface: 206.749	Volume: 282.375
Hydrophobic surface: 476.227	Hydrophilic surface: 50.056

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.