MMsINC Database Search


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

MMsINC code: MMs02307523

Type: Neutral
Formula: C₁₉H₂₃ClN+

SMILES:

ClCC[NH+](C(CC)C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C19H22ClN/c1-3-14(2)21(13-12-20)19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19H,3,12-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9393 kcal/mol

Physical Properties
Molecular Weight: 300.853 g/mol	logS: -5.40219	SlogP: 3.7741	Reactive groups: 1

Topological Properties
Globularity: 0.257222	Sterimol/B1: 2.45963	Sterimol/B2: 4.67011	Sterimol/B3: 7.31268
Sterimol/B4: 7.89802	Sterimol/L: 11.7542

Surface and Volume Properties
Accessible surface: 537.752	Positive charged surface: 289.389	Negative charged surface: 241.89	Volume: 317.375
Hydrophobic surface: 429.61	Hydrophilic surface: 108.142

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

MMs02307524
NCID-ZINC01671509