MMsINC Database Search


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

MMsINC code: MMs00683162

Type: Ionized
Formula: C₁₉H₂₃FN₃O₄+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H22FN3O4/c20-16-5-1-2-6-17(16)22-11-9-21(10-12-22)13-15(24)14-27-19-8-4-3-7-18(19)23(25)26/h1-8,15,24H,9-14H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.798 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -4.06202	SlogP: 0.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0443991	Sterimol/B1: 3.28588	Sterimol/B2: 3.55525	Sterimol/B3: 4.45467
Sterimol/B4: 5.3005	Sterimol/L: 20.7883

Surface and Volume Properties
Accessible surface: 640.708	Positive charged surface: 395.026	Negative charged surface: 245.682	Volume: 352.125
Hydrophobic surface: 504.838	Hydrophilic surface: 135.87

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

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:

MMs00683161
CHEMBRIDGE-ZINC01184419