MMsINC Database Search


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

MMsINC code: MMs01190734

Type: Neutral
Formula: C₂₄H₂₁FN₄

SMILES:

Fc1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H21FN4/c25-20-11-5-7-13-22(20)28-14-16-29(17-15-28)24-19-10-4-6-12-21(19)26-23(27-24)18-8-2-1-3-9-18/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.298 kcal/mol

Physical Properties
Molecular Weight: 384.458 g/mol	logS: -7.22432	SlogP: 4.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0359739	Sterimol/B1: 2.49032	Sterimol/B2: 3.56581	Sterimol/B3: 3.59142
Sterimol/B4: 10.7424	Sterimol/L: 18.1411

Surface and Volume Properties
Accessible surface: 655.398	Positive charged surface: 385.425	Negative charged surface: 260.543	Volume: 374.75
Hydrophobic surface: 610.716	Hydrophilic surface: 44.682

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.