MMsINC Database Search


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MMsINC code: MMs02002030

Type: Neutral
Formula: C₂₁H₁₇FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C21H16FN3O/c1-14-5-4-6-16(13-14)21(26)24-20-19(15-8-10-17(22)11-9-15)23-18-7-2-3-12-25(18)20/h2-13H,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.745 kcal/mol

Physical Properties
Molecular Weight: 346.385 g/mol	logS: -7.02823	SlogP: 4.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0893356	Sterimol/B1: 2.13047	Sterimol/B2: 5.43304	Sterimol/B3: 6.06373
Sterimol/B4: 7.90715	Sterimol/L: 14.6057

Surface and Volume Properties
Accessible surface: 596.249	Positive charged surface: 336.87	Negative charged surface: 259.379	Volume: 327.375
Hydrophobic surface: 517.273	Hydrophilic surface: 78.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.