MMsINC Database Search


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

MMsINC code: MMs00904411

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H18FN3O2/c19-15-5-3-13(4-6-15)12-22-16(7-8-17(22)23)18(24)21-11-14-2-1-9-20-10-14/h1-6,9-10,16H,7-8,11-12H2,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8539 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -2.63486	SlogP: 2.5609	Reactive groups: 0

Topological Properties
Globularity: 0.0787914	Sterimol/B1: 2.95568	Sterimol/B2: 4.19976	Sterimol/B3: 4.9181
Sterimol/B4: 5.95373	Sterimol/L: 16.1766

Surface and Volume Properties
Accessible surface: 577.901	Positive charged surface: 364.465	Negative charged surface: 213.437	Volume: 309.25
Hydrophobic surface: 486.278	Hydrophilic surface: 91.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.