MMsINC Database Search


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MMsINC code: MMs03390164

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(cc1)CN1C(=O)c2[n+]3cc(n(c3[nH]c2N(C)C1=O)-c1ccccc1)C

InChI:

InChI=1/C22H18FN5O2/c1-14-12-26-18-19(24-21(26)28(14)17-6-4-3-5-7-17)25(2)22(30)27(20(18)29)13-15-8-10-16(23)11-9-15/h3-12H,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2286 kcal/mol

Physical Properties
Molecular Weight: 404.425 g/mol	logS: -5.55096	SlogP: 3.47022	Reactive groups: 0

Topological Properties
Globularity: 0.0804972	Sterimol/B1: 2.16715	Sterimol/B2: 3.09946	Sterimol/B3: 5.10661
Sterimol/B4: 8.7092	Sterimol/L: 17.4379

Surface and Volume Properties
Accessible surface: 643.62	Positive charged surface: 418.079	Negative charged surface: 225.541	Volume: 368.5
Hydrophobic surface: 532.535	Hydrophilic surface: 111.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.