MMsINC Database Search


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

PUBCHEM-ZINC06072427

MMsINC code: MMs03525265

Type: Ionized
Formula: C₈H₁₅N₂+

SMILES:

[NH+](Cc1n(ccc1)C)(C)C

InChI:

InChI=1/C8H14N2/c1-9(2)7-8-5-4-6-10(8)3/h4-6H,7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.02556 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.222 g/mol	logS: 0.27791	SlogP: 0.2952	Reactive groups: 0

Topological Properties
Globularity: 0.179705	Sterimol/B1: 1.969	Sterimol/B2: 2.89603	Sterimol/B3: 3.90377
Sterimol/B4: 5.98515	Sterimol/L: 10.5582

Surface and Volume Properties
Accessible surface: 353.509	Positive charged surface: 292.229	Negative charged surface: 61.2802	Volume: 163.875
Hydrophobic surface: 275.795	Hydrophilic surface: 77.714

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:

Parent related molecule:

MMs03525264
PUBCHEM-ZINC06072427