MMsINC Database Search


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

APOLLO-ZINC01577051

MMsINC code: MMs00049505

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH+](CCc1ccccc1)(C)C

InChI:

InChI=1/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1029 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.29341	SlogP: 0.37357	Reactive groups: 0

Topological Properties
Globularity: 0.094338	Sterimol/B1: 2.39832	Sterimol/B2: 2.62417	Sterimol/B3: 4.0942
Sterimol/B4: 4.56447	Sterimol/L: 12.3795

Surface and Volume Properties
Accessible surface: 386.263	Positive charged surface: 294.683	Negative charged surface: 91.5794	Volume: 180.75
Hydrophobic surface: 328.373	Hydrophilic surface: 57.89

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

MMs00049506
APOLLO-ZINC01577051