MMsINC Database Search


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

MMsINC code: MMs02327297

Type: Neutral
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ccc(cc1)C(CC[NH+]1CCCC1)c1ncccc1

InChI:

InChI=1/C18H21ClN2/c19-16-8-6-15(7-9-16)17(18-5-1-2-11-20-18)10-14-21-12-3-4-13-21/h1-2,5-9,11,17H,3-4,10,12-14H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3826 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -3.31909	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.136548	Sterimol/B1: 2.46731	Sterimol/B2: 3.48734	Sterimol/B3: 4.9628
Sterimol/B4: 8.05462	Sterimol/L: 15.835

Surface and Volume Properties
Accessible surface: 573.757	Positive charged surface: 374.911	Negative charged surface: 198.846	Volume: 311.5
Hydrophobic surface: 540.749	Hydrophilic surface: 33.008

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02327298
NCID-ZINC01696550