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MMsINC code: MMs03042091

Type: Ionized
Formula: C₂₄H₂₃Cl₂N₂+

SMILES:

Clc1c2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C24H22Cl2N2/c25-19-14-21(26)23-20(8-4-5-13-27)24(28-22(23)15-19)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15,28H,4-5,8,13,27H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5529 kcal/mol

Physical Properties
Molecular Weight: 410.368 g/mol	logS: -8.07046	SlogP: 6.37327	Reactive groups: 0

Topological Properties
Globularity: 0.0656805	Sterimol/B1: 3.538	Sterimol/B2: 3.79877	Sterimol/B3: 7.13908
Sterimol/B4: 7.26639	Sterimol/L: 18.2051

Surface and Volume Properties
Accessible surface: 702.239	Positive charged surface: 400.061	Negative charged surface: 291.695	Volume: 396.75
Hydrophobic surface: 599.568	Hydrophilic surface: 102.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03042090
PUBCHEM-ZINC03687537