MMsINC Database Search


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MMsINC code: MMs02002027

Type: Neutral
Formula: C₂₂H₁₉FN₃O₃+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H18FN3O3/c1-28-17-11-8-15(13-18(17)29-2)22(27)25-21-20(14-6-9-16(23)10-7-14)24-19-5-3-4-12-26(19)21/h3-13H,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.857 kcal/mol

Physical Properties
Molecular Weight: 392.41 g/mol	logS: -6.65507	SlogP: 3.829	Reactive groups: 0

Topological Properties
Globularity: 0.141056	Sterimol/B1: 2.34886	Sterimol/B2: 6.29729	Sterimol/B3: 6.69142
Sterimol/B4: 7.51587	Sterimol/L: 15.7687

Surface and Volume Properties
Accessible surface: 648.724	Positive charged surface: 426.759	Negative charged surface: 221.965	Volume: 362.25
Hydrophobic surface: 552.008	Hydrophilic surface: 96.716

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