MMsINC Database Search


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

MMsINC code: MMs00348004

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(NC2CC(=O)NC2=O)CC1

InChI:

InChI=1/C16H18FN3O3/c17-11-3-1-2-10(8-11)16(23)20-6-4-12(5-7-20)18-13-9-14(21)19-15(13)22/h1-3,8,12-13,18H,4-7,9H2,(H,19,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4288 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -2.62996	SlogP: 0.435	Reactive groups: 0

Topological Properties
Globularity: 0.0825479	Sterimol/B1: 2.34231	Sterimol/B2: 4.24248	Sterimol/B3: 4.25905
Sterimol/B4: 5.17269	Sterimol/L: 16.5897

Surface and Volume Properties
Accessible surface: 537.27	Positive charged surface: 319.642	Negative charged surface: 217.628	Volume: 286.125
Hydrophobic surface: 362.707	Hydrophilic surface: 174.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.