MMsINC Database Search


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

MMsINC code: MMs02002058

Type: Neutral
Formula: C₂₁H₁₇FN₃O+

SMILES:

Fc1cc(ccc1)C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)cc(cc2)C

InChI:

InChI=1/C21H16FN3O/c1-14-10-11-25-18(12-14)23-19(15-6-3-2-4-7-15)20(25)24-21(26)16-8-5-9-17(22)13-16/h2-13H,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.143 kcal/mol

Physical Properties
Molecular Weight: 346.385 g/mol	logS: -7.02823	SlogP: 4.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0763128	Sterimol/B1: 3.32151	Sterimol/B2: 3.53242	Sterimol/B3: 3.99578
Sterimol/B4: 9.32511	Sterimol/L: 15.2101

Surface and Volume Properties
Accessible surface: 600.38	Positive charged surface: 340.04	Negative charged surface: 260.34	Volume: 329
Hydrophobic surface: 521.329	Hydrophilic surface: 79.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.