MMsINC Database Search


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MMsINC code: MMs03551426

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(-[n+]2[nH]c(c3c2nc(N)c(C#N)c3-c2cc(OC)c(OC)cc2)C)cc1

InChI:

InChI=1/C22H18FN5O2/c1-12-19-20(13-4-9-17(29-2)18(10-13)30-3)16(11-24)21(25)26-22(19)28(27-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H2,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.056 kcal/mol

Physical Properties
Molecular Weight: 404.425 g/mol	logS: -6.85858	SlogP: 3.4252	Reactive groups: 0

Topological Properties
Globularity: 0.0832955	Sterimol/B1: 2.52328	Sterimol/B2: 3.53619	Sterimol/B3: 4.51849
Sterimol/B4: 7.87424	Sterimol/L: 18.5482

Surface and Volume Properties
Accessible surface: 658.35	Positive charged surface: 434.864	Negative charged surface: 217.583	Volume: 370.875
Hydrophobic surface: 478.177	Hydrophilic surface: 180.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.