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MMsINC code: MMs00828153

Type: Ionized
Formula: C₂₃H₂₁Cl₂N₂O+

SMILES:

Clc1c(NC(=O)c2ccc(cc2)C[NH+]2CCc3c(C2)cccc3)cccc1Cl

InChI:

InChI=1/C23H20Cl2N2O/c24-20-6-3-7-21(22(20)25)26-23(28)18-10-8-16(9-11-18)14-27-13-12-17-4-1-2-5-19(17)15-27/h1-11H,12-15H2,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6676 kcal/mol

Physical Properties
Molecular Weight: 412.34 g/mol	logS: -6.62228	SlogP: 4.91967	Reactive groups: 0

Topological Properties
Globularity: 0.0506332	Sterimol/B1: 2.53519	Sterimol/B2: 3.14875	Sterimol/B3: 4.99145
Sterimol/B4: 7.32064	Sterimol/L: 19.3134

Surface and Volume Properties
Accessible surface: 679.992	Positive charged surface: 356.662	Negative charged surface: 323.33	Volume: 387
Hydrophobic surface: 628.756	Hydrophilic surface: 51.236

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:

MMs00828152
CHEMBRIDGE-ZINC05022868