MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00820738

Type: Ionized
Formula: C₂₂H₂₃ClNO+

SMILES:

Clc1ccc(Oc2cc(ccc2)C[NH+](CCc2ccccc2)C)cc1

InChI:

InChI=1/C22H22ClNO/c1-24(15-14-18-6-3-2-4-7-18)17-19-8-5-9-22(16-19)25-21-12-10-20(23)11-13-21/h2-13,16H,14-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7464 kcal/mol

Physical Properties
Molecular Weight: 352.885 g/mol	logS: -5.57831	SlogP: 4.65607	Reactive groups: 0

Topological Properties
Globularity: 0.0429068	Sterimol/B1: 2.53692	Sterimol/B2: 3.60269	Sterimol/B3: 3.60962
Sterimol/B4: 6.0942	Sterimol/L: 21.2614

Surface and Volume Properties
Accessible surface: 655.378	Positive charged surface: 380.582	Negative charged surface: 274.797	Volume: 363.125
Hydrophobic surface: 624.005	Hydrophilic surface: 31.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00820737
CHEMBRIDGE-ZINC04988500