MMsINC Database Search


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

MMsINC code: MMs00566867

Type: Ionized
Formula: C₂₀H₂₂FN₄O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1onc(n1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.054 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -5.24674	SlogP: 2.0558	Reactive groups: 0

Topological Properties
Globularity: 0.0310048	Sterimol/B1: 2.66995	Sterimol/B2: 3.40693	Sterimol/B3: 3.60965
Sterimol/B4: 7.79351	Sterimol/L: 19.6949

Surface and Volume Properties
Accessible surface: 643.205	Positive charged surface: 437.965	Negative charged surface: 205.24	Volume: 355.625
Hydrophobic surface: 551.564	Hydrophilic surface: 91.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00566866
CHEMBLOCK-ZINC04629020