MMsINC Database Search


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

MMsINC code: MMs02354297

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH2+]1Cc2c(CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C16H17N/c1-3-7-15-11-17-12-16-8-4-2-6-14(16)10-9-13(15)5-1/h1-8,17H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8789 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.71469	SlogP: 2.58154	Reactive groups: 0

Topological Properties
Globularity: 0.0981333	Sterimol/B1: 2.97996	Sterimol/B2: 3.35017	Sterimol/B3: 3.66389
Sterimol/B4: 4.93399	Sterimol/L: 13.1312

Surface and Volume Properties
Accessible surface: 439.574	Positive charged surface: 292.049	Negative charged surface: 147.525	Volume: 244.5
Hydrophobic surface: 396.563	Hydrophilic surface: 43.011

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

MMs02354298
NCID-ZINC01731406