MMsINC Database Search


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

MMsINC code: MMs02862085

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](C(CCC=C(C)C)C)CC=C

InChI:

InChI=1/C11H21N/c1-5-9-12-11(4)8-6-7-10(2)3/h5,7,11-12H,1,6,8-9H2,2-4H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.85282 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.02415	SlogP: 1.8707	Reactive groups: 0

Topological Properties
Globularity: 0.0993684	Sterimol/B1: 2.19633	Sterimol/B2: 3.28628	Sterimol/B3: 3.47422
Sterimol/B4: 6.9916	Sterimol/L: 13.432

Surface and Volume Properties
Accessible surface: 456.015	Positive charged surface: 326.662	Negative charged surface: 129.353	Volume: 214.125
Hydrophobic surface: 353.954	Hydrophilic surface: 102.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02862084
PUBCHEM-ZINC02037636