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MMsINC code: MMs01868297

Type: Neutral
Formula: C₂₃H₂₉ClN+

SMILES:

Clc1ccc(cc1)C1(CCCc2c1cccc2)CC[NH+]1CCCCC1

InChI:

InChI=1/C23H28ClN/c24-21-12-10-20(11-13-21)23(15-18-25-16-4-1-5-17-25)14-6-8-19-7-2-3-9-22(19)23/h2-3,7,9-13H,1,4-6,8,14-18H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9178 kcal/mol

Physical Properties
Molecular Weight: 354.945 g/mol	logS: -6.0284	SlogP: 4.42127	Reactive groups: 0

Topological Properties
Globularity: 0.213277	Sterimol/B1: 2.87426	Sterimol/B2: 3.06536	Sterimol/B3: 6.80137
Sterimol/B4: 10.0579	Sterimol/L: 13.9998

Surface and Volume Properties
Accessible surface: 613.959	Positive charged surface: 405.29	Negative charged surface: 208.67	Volume: 371.25
Hydrophobic surface: 596.03	Hydrophilic surface: 17.929

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01868298
IBS-ZINC02450390