MMsINC Database Search


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MMsINC code: MMs02220237

Type: Neutral
Formula: C₂₃H₂₃ClN+

SMILES:

Clc1cc2c(-c3c(cccc3)C2([N+](C)(C)C)Cc2ccccc2)cc1

InChI:

InChI=1/C23H23ClN/c1-25(2,3)23(16-17-9-5-4-6-10-17)21-12-8-7-11-19(21)20-14-13-18(24)15-22(20)23/h4-15H,16H2,1-3H3/q+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.339 kcal/mol

Physical Properties
Molecular Weight: 348.897 g/mol	logS: -6.23839	SlogP: 5.82437	Reactive groups: 0

Topological Properties
Globularity: 0.569699	Sterimol/B1: 3.99093	Sterimol/B2: 4.62814	Sterimol/B3: 6.12165
Sterimol/B4: 7.10196	Sterimol/L: 12.0959

Surface and Volume Properties
Accessible surface: 538.604	Positive charged surface: 328.772	Negative charged surface: 209.269	Volume: 344.75
Hydrophobic surface: 494.999	Hydrophilic surface: 43.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.