MMsINC Database Search


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

MMsINC code: MMs02415165

Type: Neutral
Formula: C₉H₁₅N₂+

SMILES:

[NH+]1(CCCC1c1[nH]ccc1)C

InChI:

InChI=1/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h2,4,6,9-10H,3,5,7H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.93203 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.38046	SlogP: 0.4598	Reactive groups: 0

Topological Properties
Globularity: 0.214488	Sterimol/B1: 1.969	Sterimol/B2: 3.1931	Sterimol/B3: 3.34215
Sterimol/B4: 5.71491	Sterimol/L: 10.504

Surface and Volume Properties
Accessible surface: 364.835	Positive charged surface: 282.018	Negative charged surface: 82.8171	Volume: 168.5
Hydrophobic surface: 276.981	Hydrophilic surface: 87.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02415166
NCID-ZINC04900698