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MMsINC code: MMs01611648

Type: Ionized
Formula: C₂₀H₂₄Cl₂N₃O₂+

SMILES:

Clc1cc(NC(=O)c2cc(Cl)c(OC)cc2)ccc1N1CC[NH+](CC1)CC

InChI:

InChI=1/C20H23Cl2N3O2/c1-3-24-8-10-25(11-9-24)18-6-5-15(13-16(18)21)23-20(26)14-4-7-19(27-2)17(22)12-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.72 kcal/mol

Physical Properties
Molecular Weight: 409.337 g/mol	logS: -5.15079	SlogP: 2.9791	Reactive groups: 0

Topological Properties
Globularity: 0.0196139	Sterimol/B1: 3.32713	Sterimol/B2: 3.3821	Sterimol/B3: 3.47631
Sterimol/B4: 5.73122	Sterimol/L: 23.0542

Surface and Volume Properties
Accessible surface: 682.27	Positive charged surface: 435.227	Negative charged surface: 247.043	Volume: 381.5
Hydrophobic surface: 582.188	Hydrophilic surface: 100.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01611647
ENAMINE-ZINC05426705