MMsINC Database Search


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MMsINC code: MMs01859443

Type: Neutral
Formula: C₂₁H₂₀ClFN₃O+

SMILES:

Clc1cc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(F)cc2)c(cc1)C

InChI:

InChI=1/C21H19ClFN3O/c1-14-4-7-16(22)11-18(14)24-20(27)13-25-12-19(26-10-2-3-21(25)26)15-5-8-17(23)9-6-15/h4-9,11-12H,2-3,10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.061 kcal/mol

Physical Properties
Molecular Weight: 384.862 g/mol	logS: -5.55154	SlogP: 4.66119	Reactive groups: 0

Topological Properties
Globularity: 0.0922921	Sterimol/B1: 2.78951	Sterimol/B2: 5.06441	Sterimol/B3: 5.96288
Sterimol/B4: 6.26953	Sterimol/L: 17.5776

Surface and Volume Properties
Accessible surface: 647.594	Positive charged surface: 375.494	Negative charged surface: 272.099	Volume: 357.5
Hydrophobic surface: 587.975	Hydrophilic surface: 59.619

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.