MMsINC Database Search


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MMsINC code: MMs02415344

Type: Neutral
Formula: C₁₁H₂₀N+

SMILES:

[NH+]1(CCCCC1)C1CCCC=C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.6988 kcal/mol

Physical Properties
Molecular Weight: 166.288 g/mol	logS: -1.47176	SlogP: 1.1639	Reactive groups: 0

Topological Properties
Globularity: 0.185561	Sterimol/B1: 3.47047	Sterimol/B2: 3.76491	Sterimol/B3: 3.77608
Sterimol/B4: 4.24481	Sterimol/L: 11.9218

Surface and Volume Properties
Accessible surface: 388.472	Positive charged surface: 323.955	Negative charged surface: 64.5179	Volume: 195.25
Hydrophobic surface: 350.773	Hydrophilic surface: 37.699

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

MMs02415345
NCID-ZINC04900999