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MMsINC code: MMs00716122

Type: Ionized
Formula: C₂₄H₂₄ClN₂O+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23ClN2O/c25-23-8-4-5-19(17-23)18-26-13-15-27(16-14-26)24(28)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-12,17H,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.26 kcal/mol

Physical Properties
Molecular Weight: 391.922 g/mol	logS: -6.37593	SlogP: 3.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0534883	Sterimol/B1: 3.63718	Sterimol/B2: 4.02813	Sterimol/B3: 4.38319
Sterimol/B4: 7.56512	Sterimol/L: 18.6518

Surface and Volume Properties
Accessible surface: 681.837	Positive charged surface: 400.698	Negative charged surface: 277.315	Volume: 392.5
Hydrophobic surface: 629.679	Hydrophilic surface: 52.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00716121
CHEMBRIDGE-ZINC02770614