MMsINC Database Search


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MMsINC code: MMs03390326

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(-n2c3[n+](c4c([nH]3)N(C)C(=O)N(C)C4=O)cc2-c2ccc(cc2)C
)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.771 kcal/mol

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

Topological Properties
Globularity: 0.0303029	Sterimol/B1: 3.03683	Sterimol/B2: 3.23888	Sterimol/B3: 3.59449
Sterimol/B4: 9.06156	Sterimol/L: 16.8544

Surface and Volume Properties
Accessible surface: 645.673	Positive charged surface: 430.79	Negative charged surface: 214.882	Volume: 366.5
Hydrophobic surface: 514.598	Hydrophilic surface: 131.075

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.