MMsINC Database Search


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

MMsINC code: MMs00854322

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CC(C)C)cccc2

InChI:

InChI=1/C18H20N2/c1-14(2)12-18-19-16-10-6-7-11-17(16)20(18)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1886 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -4.6666	SlogP: 3.96857	Reactive groups: 0

Topological Properties
Globularity: 0.158413	Sterimol/B1: 2.23316	Sterimol/B2: 3.4066	Sterimol/B3: 3.4328
Sterimol/B4: 9.86057	Sterimol/L: 12.8474

Surface and Volume Properties
Accessible surface: 521.25	Positive charged surface: 336.588	Negative charged surface: 184.663	Volume: 291.125
Hydrophobic surface: 450.973	Hydrophilic surface: 70.277

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

MMs00854323
CHEMDIV-ZINC00509960