MMsINC Database Search


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

MMsINC code: MMs02548279

Type: Neutral
Formula: C₁₅H₁₇ClN+

SMILES:

Clc1ccccc1C([NH2+]Cc1ccccc1)C

InChI:

InChI=1/C15H16ClN/c1-12(14-9-5-6-10-15(14)16)17-11-13-7-3-2-4-8-13/h2-10,12,17H,11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5319 kcal/mol

Physical Properties
Molecular Weight: 246.761 g/mol	logS: -3.93039	SlogP: 3.5265	Reactive groups: 0

Topological Properties
Globularity: 0.117232	Sterimol/B1: 2.05239	Sterimol/B2: 3.26742	Sterimol/B3: 4.18668
Sterimol/B4: 7.04978	Sterimol/L: 13.7862

Surface and Volume Properties
Accessible surface: 485.826	Positive charged surface: 267.707	Negative charged surface: 218.119	Volume: 255.625
Hydrophobic surface: 449.492	Hydrophilic surface: 36.334

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

MMs02548280
OAKWOOD-ZINC04240683