MMsINC Database Search


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

MMsINC code: MMs00242853

Type: Neutral
Formula: C₂₁H₂₁FN₄

SMILES:

Fc1ccc(N2CCN(CC2)c2nc(nc(c2)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H21FN4/c1-16-15-20(24-21(23-16)17-5-3-2-4-6-17)26-13-11-25(12-14-26)19-9-7-18(22)8-10-19/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.312 kcal/mol

Physical Properties
Molecular Weight: 348.425 g/mol	logS: -5.69103	SlogP: 3.91772	Reactive groups: 0

Topological Properties
Globularity: 0.0339212	Sterimol/B1: 2.19289	Sterimol/B2: 2.73166	Sterimol/B3: 3.75886
Sterimol/B4: 9.66325	Sterimol/L: 18.6613

Surface and Volume Properties
Accessible surface: 614.48	Positive charged surface: 377.615	Negative charged surface: 231.555	Volume: 341.625
Hydrophobic surface: 569.722	Hydrophilic surface: 44.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.