MMsINC Database Search


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

MMsINC code: MMs00242536

Type: Tautomer
Formula: C₁₈H₂₂FN₇

SMILES:

Fc1ccccc1Cn1nnc2c1nc(nc2NCCN1CCCC1)C

InChI:

InChI=1/C18H22FN7/c1-13-21-17(20-8-11-25-9-4-5-10-25)16-18(22-13)26(24-23-16)12-14-6-2-3-7-15(14)19/h2-3,6-7H,4-5,8-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6348 kcal/mol

Physical Properties
Molecular Weight: 355.421 g/mol	logS: -3.33119	SlogP: 2.49122	Reactive groups: 0

Topological Properties
Globularity: 0.0740187	Sterimol/B1: 1.969	Sterimol/B2: 3.023	Sterimol/B3: 5.38081
Sterimol/B4: 7.51227	Sterimol/L: 18.2313

Surface and Volume Properties
Accessible surface: 635.727	Positive charged surface: 450.602	Negative charged surface: 185.125	Volume: 339.875
Hydrophobic surface: 525.954	Hydrophilic surface: 109.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00242535
ASINEX-ZINC01349210