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MMsINC code: MMs00386168

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₄O+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCC(n3c4c(nc3)cccc4)CC2)ccc1Cl

InChI:

InChI=1/C20H20Cl2N4O/c21-16-6-5-14(11-17(16)22)24-20(27)12-25-9-7-15(8-10-25)26-13-23-18-3-1-2-4-19(18)26/h1-6,11,13,15H,7-10,12H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2294 kcal/mol

Physical Properties
Molecular Weight: 404.321 g/mol	logS: -5.58948	SlogP: 3.2971	Reactive groups: 0

Topological Properties
Globularity: 0.0404066	Sterimol/B1: 2.39568	Sterimol/B2: 3.9577	Sterimol/B3: 4.75302
Sterimol/B4: 5.43516	Sterimol/L: 21.5616

Surface and Volume Properties
Accessible surface: 661.007	Positive charged surface: 366.152	Negative charged surface: 294.855	Volume: 369.375
Hydrophobic surface: 574.13	Hydrophilic surface: 86.877

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:

MMs00386167
ASINEX-ZINC04858269