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MMsINC code: MMs00309337

Type: Ionized
Formula: C₁₈H₂₄ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)CC1CCC=CC1

InChI:

InChI=1/C18H23ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8449 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -3.1917	SlogP: 2.037	Reactive groups: 0

Topological Properties
Globularity: 0.0727066	Sterimol/B1: 2.46613	Sterimol/B2: 3.0808	Sterimol/B3: 5.27267
Sterimol/B4: 5.82892	Sterimol/L: 17.4403

Surface and Volume Properties
Accessible surface: 583.363	Positive charged surface: 381.675	Negative charged surface: 201.688	Volume: 322.375
Hydrophobic surface: 501.287	Hydrophilic surface: 82.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00309336
ASINEX-ZINC04133645