MMsINC Database Search


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MMsINC code: MMs00119785

Type: Neutral
Formula: C₁₉H₂₃ClNO₂+

SMILES:

Clc1cc(C(=O)C)c(OCC[N+](Cc2ccccc2)(C)C)cc1

InChI:

InChI=1/C19H23ClNO2/c1-15(22)18-13-17(20)9-10-19(18)23-12-11-21(2,3)14-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.321 kcal/mol

Physical Properties
Molecular Weight: 332.851 g/mol	logS: -4.01723	SlogP: 4.4644	Reactive groups: 0

Topological Properties
Globularity: 0.0948593	Sterimol/B1: 2.3201	Sterimol/B2: 3.48983	Sterimol/B3: 4.30387
Sterimol/B4: 7.3233	Sterimol/L: 16.2995

Surface and Volume Properties
Accessible surface: 566.245	Positive charged surface: 345.233	Negative charged surface: 221.012	Volume: 329.125
Hydrophobic surface: 513.179	Hydrophilic surface: 53.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.