MMsINC Database Search


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

MMsINC code: MMs02320140

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH+]1(CCCC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19N/c1-3-9-15(10-4-1)17(18-13-7-8-14-18)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0591 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.55222	SlogP: 2.5502	Reactive groups: 0

Topological Properties
Globularity: 0.293353	Sterimol/B1: 2.47478	Sterimol/B2: 3.56818	Sterimol/B3: 4.04225
Sterimol/B4: 9.77079	Sterimol/L: 12.0196

Surface and Volume Properties
Accessible surface: 489.542	Positive charged surface: 327.304	Negative charged surface: 162.238	Volume: 266.75
Hydrophobic surface: 474.014	Hydrophilic surface: 15.528

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

MMs02320141
NCID-ZINC01687432