MMsINC Database Search


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

MMsINC code: MMs01123575

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C1CCCN(C1)C(=O)c1ccoc1

InChI:

InChI=1/C17H17FN2O3/c18-14-5-1-2-6-15(14)19-16(21)12-4-3-8-20(10-12)17(22)13-7-9-23-11-13/h1-2,5-7,9,11-12H,3-4,8,10H2,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.308 kcal/mol

Physical Properties
Molecular Weight: 316.332 g/mol	logS: -3.62394	SlogP: 2.9096	Reactive groups: 0

Topological Properties
Globularity: 0.041723	Sterimol/B1: 2.16206	Sterimol/B2: 3.63351	Sterimol/B3: 4.14436
Sterimol/B4: 5.2302	Sterimol/L: 17.6629

Surface and Volume Properties
Accessible surface: 543.349	Positive charged surface: 296.709	Negative charged surface: 246.64	Volume: 289.375
Hydrophobic surface: 464.45	Hydrophilic surface: 78.899

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.