MMsINC Database Search


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MMsINC code: MMs01813870

Type: Neutral
Formula: C₂₀H₁₈ClFN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C20H17ClFN3O/c21-15-5-3-14(4-6-15)18-12-24(20-2-1-11-25(18)20)13-19(26)23-17-9-7-16(22)8-10-17/h3-10,12H,1-2,11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.492 kcal/mol

Physical Properties
Molecular Weight: 370.835 g/mol	logS: -5.39107	SlogP: 4.35277	Reactive groups: 0

Topological Properties
Globularity: 0.0867091	Sterimol/B1: 3.19217	Sterimol/B2: 3.56385	Sterimol/B3: 4.45256
Sterimol/B4: 7.76709	Sterimol/L: 18.4458

Surface and Volume Properties
Accessible surface: 620.749	Positive charged surface: 355.639	Negative charged surface: 265.11	Volume: 340.75
Hydrophobic surface: 552.394	Hydrophilic surface: 68.355

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