MMsINC Database Search


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

MMsINC code: MMs02328968

Type: Ionized
Formula: C₂₁H₂₇ClNO+

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(C[NH+]1CCCC1)C

InChI:

InChI=1/C21H26ClNO/c1-17(16-23-13-5-6-14-23)21(24,15-18-7-3-2-4-8-18)19-9-11-20(22)12-10-19/h2-4,7-12,17,24H,5-6,13-16H2,1H3/p+1/t17-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0151 kcal/mol

Physical Properties
Molecular Weight: 344.906 g/mol	logS: -4.54898	SlogP: 3.39657	Reactive groups: 0

Topological Properties
Globularity: 0.115149	Sterimol/B1: 2.91489	Sterimol/B2: 4.5782	Sterimol/B3: 4.77462
Sterimol/B4: 7.22498	Sterimol/L: 15.2651

Surface and Volume Properties
Accessible surface: 610.569	Positive charged surface: 387.252	Negative charged surface: 223.317	Volume: 360.375
Hydrophobic surface: 561.865	Hydrophilic surface: 48.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02328967
NCID-ZINC01698660