MMsINC Database Search


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

MMsINC code: MMs03456004

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1ccc(NCN2C(=N\C(=C\c3ccccc3)\C2=O)c2ccccc2)cc1

InChI:

InChI=1/C23H18FN3O/c24-19-11-13-20(14-12-19)25-16-27-22(18-9-5-2-6-10-18)26-21(23(27)28)15-17-7-3-1-4-8-17/h1-15,25H,16H2/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.294 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -5.98649	SlogP: 4.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0885385	Sterimol/B1: 3.28281	Sterimol/B2: 3.38902	Sterimol/B3: 4.12641
Sterimol/B4: 8.64297	Sterimol/L: 16.3093

Surface and Volume Properties
Accessible surface: 622.894	Positive charged surface: 346.611	Negative charged surface: 276.284	Volume: 355.625
Hydrophobic surface: 573.171	Hydrophilic surface: 49.723

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.