MMsINC Database Search


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

MMsINC code: MMs00966665

Type: Neutral
Formula: C₂₃H₂₁FN₄O₃

SMILES:

Fc1ccccc1Cn1c2c(C=NN(CC(=O)N3CCOCC3)C2=O)c2c1cccc2

InChI:

InChI=1/C23H21FN4O3/c24-19-7-3-1-5-16(19)14-27-20-8-4-2-6-17(20)18-13-25-28(23(30)22(18)27)15-21(29)26-9-11-31-12-10-26/h1-8,13H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.28 kcal/mol

Physical Properties
Molecular Weight: 420.444 g/mol	logS: -4.54443	SlogP: 2.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0699539	Sterimol/B1: 2.4762	Sterimol/B2: 2.98704	Sterimol/B3: 4.19592
Sterimol/B4: 9.8445	Sterimol/L: 16.8867

Surface and Volume Properties
Accessible surface: 655.438	Positive charged surface: 437.202	Negative charged surface: 212.561	Volume: 383.75
Hydrophobic surface: 545.807	Hydrophilic surface: 109.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.