MMsINC Database Search


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MMsINC code: MMs03392466

Type: Neutral
Formula: C₂₂H₂₁FN₅O₂+

SMILES:

Fc1ccc(N2CCC[n+]3c4c([nH]c23)N(C)C(=O)N(Cc2ccccc2)C4=O)cc1

InChI:

InChI=1/C22H20FN5O2/c1-25-19-18(20(29)28(22(25)30)14-15-6-3-2-4-7-15)27-13-5-12-26(21(27)24-19)17-10-8-16(23)9-11-17/h2-4,6-11H,5,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0918 kcal/mol

Physical Properties
Molecular Weight: 406.441 g/mol	logS: -5.43044	SlogP: 3.7281	Reactive groups: 0

Topological Properties
Globularity: 0.0894098	Sterimol/B1: 2.04983	Sterimol/B2: 3.45354	Sterimol/B3: 4.50992
Sterimol/B4: 8.95886	Sterimol/L: 17.3961

Surface and Volume Properties
Accessible surface: 644.642	Positive charged surface: 431.543	Negative charged surface: 213.1	Volume: 373.125
Hydrophobic surface: 559.352	Hydrophilic surface: 85.29

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.