MMsINC Database Search


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MMsINC code: MMs03642169

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)-c1cc(
ccc1)C

InChI:

InChI=1/C22H18FN5O2/c1-13-5-4-6-16(11-13)28-17(14-7-9-15(23)10-8-14)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)=90.3109 kcal/mol

Physical Properties
Molecular Weight: 404.425 g/mol	logS: -6.33877	SlogP: 3.30042	Reactive groups: 0

Topological Properties
Globularity: 0.0615901	Sterimol/B1: 2.16491	Sterimol/B2: 2.79516	Sterimol/B3: 5.72713
Sterimol/B4: 8.9128	Sterimol/L: 15.7395

Surface and Volume Properties
Accessible surface: 634.79	Positive charged surface: 427.672	Negative charged surface: 207.118	Volume: 366.5
Hydrophobic surface: 507.782	Hydrophilic surface: 127.008

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.