MMsINC Database Search


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MMsINC code: MMs00306398

Type: Neutral
Formula: C₁₁H₂₀N+

SMILES:

[NH2+]1CCCCC1(\C=C\C)CC=C

InChI:

InChI=1/C11H19N/c1-3-7-11(8-4-2)9-5-6-10-12-11/h3-4,8,12H,1,5-7,9-10H2,2H3/p+1/b8-4+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1343 kcal/mol

Physical Properties
Molecular Weight: 166.288 g/mol	logS: -1.60547	SlogP: 1.6247	Reactive groups: 0

Topological Properties
Globularity: 0.367696	Sterimol/B1: 2.16228	Sterimol/B2: 3.92628	Sterimol/B3: 3.94716
Sterimol/B4: 8.09704	Sterimol/L: 10.382

Surface and Volume Properties
Accessible surface: 404.887	Positive charged surface: 313.476	Negative charged surface: 91.4112	Volume: 204
Hydrophobic surface: 338.056	Hydrophilic surface: 66.831

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:

Ions/Tautomers related molecules

MMs00306399
ASINEX-ZINC04127162