MMsINC Database Search


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MMsINC code: MMs03392515

Type: Neutral
Formula: C₂₂H₁₉FN₃O₂+

SMILES:

Fc1ccccc1C[n+]1c2c([nH]c1CNc1ccc(cc1)C(O)=O)cccc2

InChI:

InChI=1/C22H18FN3O2/c23-18-6-2-1-5-16(18)14-26-20-8-4-3-7-19(20)25-21(26)13-24-17-11-9-15(10-12-17)22(27)28/h1-12,24H,13-14H2,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6227 kcal/mol

Physical Properties
Molecular Weight: 376.411 g/mol	logS: -5.10266	SlogP: 4.4859	Reactive groups: 0

Topological Properties
Globularity: 0.0770167	Sterimol/B1: 3.23012	Sterimol/B2: 3.50734	Sterimol/B3: 3.77637
Sterimol/B4: 7.48388	Sterimol/L: 17.5839

Surface and Volume Properties
Accessible surface: 595.102	Positive charged surface: 358.863	Negative charged surface: 236.238	Volume: 353.25
Hydrophobic surface: 429.417	Hydrophilic surface: 165.685

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.