MMsINC Database Search


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MMsINC code: MMs03946439

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)-c1ccc
cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5827 kcal/mol

Physical Properties
Molecular Weight: 404.425 g/mol	logS: -6.02532	SlogP: 3.30042	Reactive groups: 0

Topological Properties
Globularity: 0.075498	Sterimol/B1: 2.21727	Sterimol/B2: 4.20499	Sterimol/B3: 6.27411
Sterimol/B4: 7.6689	Sterimol/L: 15.8966

Surface and Volume Properties
Accessible surface: 629.022	Positive charged surface: 419.415	Negative charged surface: 209.606	Volume: 366.125
Hydrophobic surface: 507.222	Hydrophilic surface: 121.8

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.