MMsINC Database Search


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

MMsINC code: MMs01207315

Type: Neutral
Formula: C₂₁H₁₇FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nc(NCCNC(=O)c2occc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17FN4O2/c22-15-9-7-14(8-10-15)19-25-17-5-2-1-4-16(17)20(26-19)23-11-12-24-21(27)18-6-3-13-28-18/h1-10,13H,11-12H2,(H,24,27)(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8477 kcal/mol

Physical Properties
Molecular Weight: 376.391 g/mol	logS: -6.91482	SlogP: 3.8708	Reactive groups: 0

Topological Properties
Globularity: 0.00374398	Sterimol/B1: 2.37441	Sterimol/B2: 2.37691	Sterimol/B3: 2.55693
Sterimol/B4: 11.9091	Sterimol/L: 17.8463

Surface and Volume Properties
Accessible surface: 650.908	Positive charged surface: 338.461	Negative charged surface: 301.376	Volume: 347
Hydrophobic surface: 549.989	Hydrophilic surface: 100.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.