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MMsINC code: MMs03465110

Type: Ionized
Formula: C₁₇H₂₄ClN₂O+

SMILES:

Clc1cc2C[NH+](CC=C(CC)CC)C(C)C(=O)Nc2cc1

InChI:

InChI=1/C17H23ClN2O/c1-4-13(5-2)8-9-20-11-14-10-15(18)6-7-16(14)19-17(21)12(20)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,19,21)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8653 kcal/mol

Physical Properties
Molecular Weight: 307.845 g/mol	logS: -4.83184	SlogP: 3.0783	Reactive groups: 0

Topological Properties
Globularity: 0.129793	Sterimol/B1: 3.53224	Sterimol/B2: 3.68853	Sterimol/B3: 3.73451
Sterimol/B4: 7.60187	Sterimol/L: 13.7617

Surface and Volume Properties
Accessible surface: 554.442	Positive charged surface: 324.289	Negative charged surface: 230.153	Volume: 313.75
Hydrophobic surface: 417.375	Hydrophilic surface: 137.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03465109
PUBCHEM-ZINC05964750