MMsINC Database Search


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

ENAMINE-ZINC06567068

MMsINC code: MMs01676044

Type: Ionized
Formula: C₂₁H₂₄FN₄O₃+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC=1NC(=O)c2cc(OC)c(OC)cc2N=1

InChI:

InChI=1/C21H23FN4O3/c1-28-18-11-14-16(12-19(18)29-2)23-20(24-21(14)27)13-25-7-9-26(10-8-25)17-6-4-3-5-15(17)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -4.33128	SlogP: 1.0214	Reactive groups: 0

Topological Properties
Globularity: 0.0619882	Sterimol/B1: 3.33721	Sterimol/B2: 5.11385	Sterimol/B3: 5.29071
Sterimol/B4: 6.21996	Sterimol/L: 20.3218

Surface and Volume Properties
Accessible surface: 672.622	Positive charged surface: 509.799	Negative charged surface: 162.822	Volume: 375.125
Hydrophobic surface: 551.091	Hydrophilic surface: 121.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01676043
ENAMINE-ZINC06567068