MMsINC Database Search


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MMsINC code: MMs03392462

Type: Neutral
Formula: C₂₃H₂₃FN₅O₂+

SMILES:

Fc1ccc(N2CCC[n+]3c4c([nH]c23)N(C)C(=O)N(CCc2ccccc2)C4=O)cc1

InChI:

InChI=1/C23H22FN5O2/c1-26-20-19(21(30)29(23(26)31)15-12-16-6-3-2-4-7-16)28-14-5-13-27(22(28)25-20)18-10-8-17(24)9-11-18/h2-4,6-11H,5,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3901 kcal/mol

Physical Properties
Molecular Weight: 420.468 g/mol	logS: -5.49191	SlogP: 3.50417	Reactive groups: 0

Topological Properties
Globularity: 0.0326401	Sterimol/B1: 2.0902	Sterimol/B2: 3.49382	Sterimol/B3: 3.69676
Sterimol/B4: 9.04898	Sterimol/L: 20.571

Surface and Volume Properties
Accessible surface: 674.467	Positive charged surface: 451.597	Negative charged surface: 222.87	Volume: 392.625
Hydrophobic surface: 591.527	Hydrophilic surface: 82.94

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.