MMsINC Database Search


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

MMsINC code: MMs00818247

Type: Neutral
Formula: C₁₉H₂₄FN₂+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C19H23FN2/c1-15-7-8-16(2)19(13-15)22-11-9-21(10-12-22)14-17-5-3-4-6-18(17)20/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5776 kcal/mol

Physical Properties
Molecular Weight: 299.413 g/mol	logS: -4.0319	SlogP: 2.61404	Reactive groups: 0

Topological Properties
Globularity: 0.0867775	Sterimol/B1: 2.34165	Sterimol/B2: 3.69238	Sterimol/B3: 4.18975
Sterimol/B4: 7.15116	Sterimol/L: 16.3312

Surface and Volume Properties
Accessible surface: 558.443	Positive charged surface: 376.145	Negative charged surface: 182.298	Volume: 319.625
Hydrophobic surface: 529.126	Hydrophilic surface: 29.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules

MMs00818248
CHEMBRIDGE-ZINC04980926