MMsINC Database Search


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MMsINC code: MMs00849040

Type: Ionized
Formula: C₁₉H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C19H21FN2O2/c1-24-18-4-2-3-15(13-18)14-21-9-11-22(12-10-21)19(23)16-5-7-17(20)8-6-16/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6551 kcal/mol

Physical Properties
Molecular Weight: 329.395 g/mol	logS: -3.56062	SlogP: 1.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0627037	Sterimol/B1: 2.55609	Sterimol/B2: 3.70178	Sterimol/B3: 4.32805
Sterimol/B4: 6.59222	Sterimol/L: 18.4288

Surface and Volume Properties
Accessible surface: 595.945	Positive charged surface: 407.147	Negative charged surface: 188.798	Volume: 326.875
Hydrophobic surface: 537.038	Hydrophilic surface: 58.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00849039
CHEMDIV-ZINC00273186