MMsINC Database Search


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MMsINC code: MMs03436629

Type: Neutral
Formula: C₂₁H₁₆F₂N₅O₂+

SMILES:

Fc1ccccc1-n1c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)cc1-c1ccc(F)c
c1

InChI:

InChI=1/C21H15F2N5O2/c1-25-18-17(19(29)26(2)21(25)30)27-11-16(12-7-9-13(22)10-8-12)28(20(27)24-18)15-6-4-3-5-14(15)23/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.151 kcal/mol

Physical Properties
Molecular Weight: 408.388 g/mol	logS: -6.15983	SlogP: 3.1311	Reactive groups: 0

Topological Properties
Globularity: 0.0428699	Sterimol/B1: 3.20162	Sterimol/B2: 3.63628	Sterimol/B3: 3.8717
Sterimol/B4: 8.69272	Sterimol/L: 15.9136

Surface and Volume Properties
Accessible surface: 618.012	Positive charged surface: 391.478	Negative charged surface: 226.534	Volume: 353.75
Hydrophobic surface: 489.845	Hydrophilic surface: 128.167

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.