MMsINC Database Search


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MMsINC code: MMs03436302

Type: Neutral
Formula: C₂₂H₂₁FN₅O₂+

SMILES:

Fc1ccc(cc1)CN1C(=O)c2[n+]3CCN(c3[nH]c2N(C)C1=O)c1ccccc1C

InChI:

InChI=1/C22H20FN5O2/c1-14-5-3-4-6-17(14)26-11-12-27-18-19(24-21(26)27)25(2)22(30)28(20(18)29)13-15-7-9-16(23)10-8-15/h3-10H,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5171 kcal/mol

Physical Properties
Molecular Weight: 406.441 g/mol	logS: -5.38914	SlogP: 3.64642	Reactive groups: 0

Topological Properties
Globularity: 0.117031	Sterimol/B1: 2.2572	Sterimol/B2: 3.47198	Sterimol/B3: 6.10131
Sterimol/B4: 6.66127	Sterimol/L: 17.3943

Surface and Volume Properties
Accessible surface: 651.835	Positive charged surface: 434.171	Negative charged surface: 217.663	Volume: 373.375
Hydrophobic surface: 554.278	Hydrophilic surface: 97.557

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.