MMsINC Database Search


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

MMsINC code: MMs02269483

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH3+]CCc1cc(c2[nH]c3c(c2c1C)cccc3)C

InChI:

InChI=1/C16H18N2/c1-10-9-12(7-8-17)11(2)15-13-5-3-4-6-14(13)18-16(10)15/h3-6,9,18H,7-8,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.372 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -3.85785	SlogP: 2.72231	Reactive groups: 0

Topological Properties
Globularity: 0.0370864	Sterimol/B1: 1.969	Sterimol/B2: 2.77308	Sterimol/B3: 2.8238
Sterimol/B4: 8.34895	Sterimol/L: 14.5075

Surface and Volume Properties
Accessible surface: 484.625	Positive charged surface: 324.952	Negative charged surface: 149.42	Volume: 256.75
Hydrophobic surface: 387.302	Hydrophilic surface: 97.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02269484
NCID-ZINC01621615