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MMsINC code: MMs01023491

Type: Ionized
Formula: C₂₀H₂₅Cl₂N₄O₂+

SMILES:

Clc1ccc(Cl)cc1NC(=O)NCC[NH+]1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H24Cl2N4O2/c1-28-17-5-3-16(4-6-17)26-12-10-25(11-13-26)9-8-23-20(27)24-19-14-15(21)2-7-18(19)22/h2-7,14H,8-13H2,1H3,(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8627 kcal/mol

Physical Properties
Molecular Weight: 424.352 g/mol	logS: -4.69124	SlogP: 2.5286	Reactive groups: 0

Topological Properties
Globularity: 0.0172229	Sterimol/B1: 2.62701	Sterimol/B2: 4.13623	Sterimol/B3: 4.80894
Sterimol/B4: 5.24081	Sterimol/L: 23.4129

Surface and Volume Properties
Accessible surface: 719.639	Positive charged surface: 455.309	Negative charged surface: 264.33	Volume: 394
Hydrophobic surface: 621.083	Hydrophilic surface: 98.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01023490
CHEMDIV-ZINC06785819