MMsINC Database Search


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

MMsINC code: MMs00817735

Type: Ionized
Formula: C₁₈H₂₁FN₃O₄+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc([N+](=O)[O-])cc(OC)c1O

InChI:

InChI=1/C18H20FN3O4/c1-26-17-11-14(22(24)25)10-13(18(17)23)12-20-6-8-21(9-7-20)16-5-3-2-4-15(16)19/h2-5,10-11,23H,6-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.54 kcal/mol

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -3.87617	SlogP: 1.6196	Reactive groups: 0

Topological Properties
Globularity: 0.0959456	Sterimol/B1: 2.57746	Sterimol/B2: 3.16306	Sterimol/B3: 5.2382
Sterimol/B4: 8.11153	Sterimol/L: 17.3873

Surface and Volume Properties
Accessible surface: 599.446	Positive charged surface: 395.826	Negative charged surface: 203.62	Volume: 330.625
Hydrophobic surface: 461.399	Hydrophilic surface: 138.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00817734
CHEMBRIDGE-ZINC04980270