MMsINC Database Search


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

MMsINC code: MMs00891746

Type: Neutral
Formula: C₂₂H₂₃FN₄O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CN1C(=O)c2c(N(CC)C1=O)cccc2

InChI:

InChI=1/C22H23FN4O3/c1-2-26-18-9-5-3-7-16(18)21(29)27(22(26)30)15-20(28)25-13-11-24(12-14-25)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.854 kcal/mol

Physical Properties
Molecular Weight: 410.449 g/mol	logS: -4.28528	SlogP: 2.5766	Reactive groups: 0

Topological Properties
Globularity: 0.0411204	Sterimol/B1: 2.50618	Sterimol/B2: 2.75123	Sterimol/B3: 4.44311
Sterimol/B4: 7.94652	Sterimol/L: 19.6498

Surface and Volume Properties
Accessible surface: 659.423	Positive charged surface: 417.257	Negative charged surface: 242.166	Volume: 376.5
Hydrophobic surface: 546.465	Hydrophilic surface: 112.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.