MMsINC Database Search


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

MMsINC code: MMs00377638

Type: Neutral
Formula: C₂₁H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CNc1ncccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H20FN3O/c22-18-10-8-17(9-11-18)15-25-20-19(7-4-13-23-20)21(26)24-14-12-16-5-2-1-3-6-16/h1-11,13H,12,14-15H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7041 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -4.27284	SlogP: 4.07167	Reactive groups: 0

Topological Properties
Globularity: 0.0656047	Sterimol/B1: 3.60481	Sterimol/B2: 3.69597	Sterimol/B3: 4.56383
Sterimol/B4: 9.27358	Sterimol/L: 15.7253

Surface and Volume Properties
Accessible surface: 649.717	Positive charged surface: 397.583	Negative charged surface: 252.134	Volume: 341.5
Hydrophobic surface: 590.703	Hydrophilic surface: 59.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.