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MMsINC code: MMs02163143

Type: Ionized
Formula: C₂₀H₂₃Cl₂FN₃O+

SMILES:

Clc1cccc(NC(=O)N2CCC[NH+](CC2)Cc2c(F)cccc2Cl)c1C

InChI:

InChI=1/C20H22Cl2FN3O/c1-14-16(21)5-3-8-19(14)24-20(27)26-10-4-9-25(11-12-26)13-15-17(22)6-2-7-18(15)23/h2-3,5-8H,4,9-13H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9204 kcal/mol

Physical Properties
Molecular Weight: 411.328 g/mol	logS: -5.23824	SlogP: 4.03002	Reactive groups: 0

Topological Properties
Globularity: 0.0583686	Sterimol/B1: 3.30063	Sterimol/B2: 3.69518	Sterimol/B3: 4.15735
Sterimol/B4: 6.88748	Sterimol/L: 19.2926

Surface and Volume Properties
Accessible surface: 647.921	Positive charged surface: 356.723	Negative charged surface: 291.198	Volume: 375.25
Hydrophobic surface: 608.446	Hydrophilic surface: 39.475

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

MMs02163142
MAYBRIDGE-ZINC04299389