MMsINC Database Search


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MMsINC code: MMs02002028

Type: Neutral
Formula: C₂₃H₂₁FN₃O₃+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](cccc2)c1NC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H20FN3O3/c1-29-18-11-6-15(13-19(18)30-2)14-21(28)26-23-22(16-7-9-17(24)10-8-16)25-20-5-3-4-12-27(20)23/h3-13H,14H2,1-2H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.652 kcal/mol

Physical Properties
Molecular Weight: 406.437 g/mol	logS: -6.71654	SlogP: 3.75787	Reactive groups: 0

Topological Properties
Globularity: 0.0687466	Sterimol/B1: 2.60234	Sterimol/B2: 4.8528	Sterimol/B3: 5.7615
Sterimol/B4: 8.25007	Sterimol/L: 16.6634

Surface and Volume Properties
Accessible surface: 676.272	Positive charged surface: 456.174	Negative charged surface: 220.098	Volume: 378.125
Hydrophobic surface: 576.055	Hydrophilic surface: 100.217

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.