MMsINC Database Search


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

MMsINC code: MMs00691327

Type: Neutral
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1C)Cc1cc(ccc1)C

InChI:

InChI=1/C19H24N2/c1-16-6-5-8-18(14-16)15-20-10-12-21(13-11-20)19-9-4-3-7-17(19)2/h3-9,14H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9297 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.73692	SlogP: 2.47494	Reactive groups: 0

Topological Properties
Globularity: 0.0955917	Sterimol/B1: 2.80178	Sterimol/B2: 3.14526	Sterimol/B3: 5.46399
Sterimol/B4: 5.58112	Sterimol/L: 16.6435

Surface and Volume Properties
Accessible surface: 560.406	Positive charged surface: 389.511	Negative charged surface: 170.895	Volume: 313.75
Hydrophobic surface: 529.825	Hydrophilic surface: 30.581

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

MMs00691328
CHEMBRIDGE-ZINC01227605