MMsINC Database Search


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

MMsINC code: MMs00512000

Type: Ionized
Formula: C₂₀H₂₂FN₄O₂+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCOCC1

InChI:

InChI=1/C20H21FN4O2/c1-24-18-7-6-16(22-20(26)14-2-4-15(21)5-3-14)12-17(18)23-19(24)13-25-8-10-27-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1533 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -3.93392	SlogP: 2.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0393529	Sterimol/B1: 2.05528	Sterimol/B2: 3.34396	Sterimol/B3: 4.11159
Sterimol/B4: 8.41431	Sterimol/L: 17.9348

Surface and Volume Properties
Accessible surface: 647.623	Positive charged surface: 447.505	Negative charged surface: 200.118	Volume: 350.25
Hydrophobic surface: 563.404	Hydrophilic surface: 84.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00511999
CHEMBLOCK-ZINC01061917