MMsINC Database Search


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

MMsINC code: MMs00607882

Type: Neutral
Formula: C₁₈H₂₀ClN₂+

SMILES:

Clc1ccccc1Cn1c2c([nH+]c1CC(C)C)cccc2

InChI:

InChI=1/C18H19ClN2/c1-13(2)11-18-20-16-9-5-6-10-17(16)21(18)12-14-7-3-4-8-15(14)19/h3-10,13H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2459 kcal/mol

Physical Properties
Molecular Weight: 299.825 g/mol	logS: -5.40089	SlogP: 4.62197	Reactive groups: 0

Topological Properties
Globularity: 0.156553	Sterimol/B1: 2.55168	Sterimol/B2: 2.9399	Sterimol/B3: 4.21931
Sterimol/B4: 9.28718	Sterimol/L: 13.2042

Surface and Volume Properties
Accessible surface: 532.562	Positive charged surface: 325.313	Negative charged surface: 207.249	Volume: 305.625
Hydrophobic surface: 465.37	Hydrophilic surface: 67.192

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

Ions/Tautomers related molecules

MMs00607883
CHEMBRIDGE-ZINC00317198