MMsINC Database Search


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

MMsINC code: MMs00239743

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1ccccc1Nc1ncccc1C(=O)NCC1OCCC1

InChI:

InChI=1/C17H18FN3O2/c18-14-7-1-2-8-15(14)21-16-13(6-3-9-19-16)17(22)20-11-12-5-4-10-23-12/h1-3,6-9,12H,4-5,10-11H2,(H,19,21)(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.544 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -3.19445	SlogP: 2.8731	Reactive groups: 0

Topological Properties
Globularity: 0.0250631	Sterimol/B1: 2.79536	Sterimol/B2: 3.72952	Sterimol/B3: 4.61394
Sterimol/B4: 6.10989	Sterimol/L: 17.6042

Surface and Volume Properties
Accessible surface: 559.301	Positive charged surface: 381.159	Negative charged surface: 178.142	Volume: 294.875
Hydrophobic surface: 501.798	Hydrophilic surface: 57.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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.