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MMsINC code: MMs02862399

Type: Ionized
Formula: C₂₀H₂₂ClFN₃O+

SMILES:

Clc1cc2c(N(CCC[NH+](C)C)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C20H21ClFN3O/c1-24(2)10-5-11-25-18-9-8-14(21)12-16(18)20(23-13-19(25)26)15-6-3-4-7-17(15)22/h3-4,6-9,12H,5,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.08 kcal/mol

Physical Properties
Molecular Weight: 374.867 g/mol	logS: -4.90194	SlogP: 2.1977	Reactive groups: 0

Topological Properties
Globularity: 0.204166	Sterimol/B1: 3.75482	Sterimol/B2: 4.70628	Sterimol/B3: 6.47793
Sterimol/B4: 6.67617	Sterimol/L: 14.6974

Surface and Volume Properties
Accessible surface: 626.058	Positive charged surface: 402.492	Negative charged surface: 223.566	Volume: 356.25
Hydrophobic surface: 525.982	Hydrophilic surface: 100.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02862398
PUBCHEM-ZINC02038065