MMsINC Database Search


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

MMsINC code: MMs01154463

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCC(C)C)-c1ccccc1

InChI:

InChI=1/C21H22FN3O/c1-15(2)12-13-23-21(26)20-14-19(16-8-10-17(22)11-9-16)24-25(20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8427 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -6.08742	SlogP: 4.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0330778	Sterimol/B1: 2.32897	Sterimol/B2: 4.14948	Sterimol/B3: 6.34606
Sterimol/B4: 8.1924	Sterimol/L: 17.2865

Surface and Volume Properties
Accessible surface: 646.559	Positive charged surface: 377.457	Negative charged surface: 269.102	Volume: 348.5
Hydrophobic surface: 558.517	Hydrophilic surface: 88.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.