MMsINC Database Search


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MMsINC code: MMs03392463

Type: Neutral
Formula: C₂₂H₂₁FN₅O₂+

SMILES:

Fc1ccc(cc1)CN1C(=O)c2[n+]3CCCN(c3[nH]c2N(C)C1=O)c1ccccc1

InChI:

InChI=1/C22H20FN5O2/c1-25-19-18(20(29)28(22(25)30)14-15-8-10-16(23)11-9-15)27-13-5-12-26(21(27)24-19)17-6-3-2-4-7-17/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)=33.4954 kcal/mol

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

Topological Properties
Globularity: 0.0909442	Sterimol/B1: 2.04688	Sterimol/B2: 3.47898	Sterimol/B3: 4.70637
Sterimol/B4: 8.95162	Sterimol/L: 17.3285

Surface and Volume Properties
Accessible surface: 644.454	Positive charged surface: 431.838	Negative charged surface: 212.616	Volume: 375.125
Hydrophobic surface: 559.163	Hydrophilic surface: 85.291

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.