MMsINC Database Search


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

MMsINC code: MMs00855514

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1C(CC)CC)cccc2

InChI:

InChI=1/C19H22N2/c1-3-16(4-2)19-20-17-12-8-9-13-18(17)21(19)14-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3069 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -4.86837	SlogP: 4.6737	Reactive groups: 0

Topological Properties
Globularity: 0.239667	Sterimol/B1: 2.30854	Sterimol/B2: 2.56058	Sterimol/B3: 5.25349
Sterimol/B4: 8.84315	Sterimol/L: 13.0833

Surface and Volume Properties
Accessible surface: 527.88	Positive charged surface: 349.347	Negative charged surface: 178.533	Volume: 308
Hydrophobic surface: 462.555	Hydrophilic surface: 65.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00855515
CHEMDIV-ZINC00572596