MMsINC Database Search


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MMsINC code: MMs03351537

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(-n2c3[n+](c4c([nH]3)N(C)C(=O)N(Cc3ccccc3)C4=O)cc2C)cc
1

InChI:

InChI=1/C22H18FN5O2/c1-14-12-26-18-19(24-21(26)28(14)17-10-8-16(23)9-11-17)25(2)22(30)27(20(18)29)13-15-6-4-3-5-7-15/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)=73.859 kcal/mol

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

Topological Properties
Globularity: 0.0792655	Sterimol/B1: 2.17264	Sterimol/B2: 3.08951	Sterimol/B3: 4.90671
Sterimol/B4: 8.71379	Sterimol/L: 17.6128

Surface and Volume Properties
Accessible surface: 642.061	Positive charged surface: 418.286	Negative charged surface: 223.775	Volume: 367
Hydrophobic surface: 530.977	Hydrophilic surface: 111.084

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.