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PUBCHEM-ZINC05966366

MMsINC code: MMs03466157

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH+]1(CCCCC(CCCC1)=C)C

InChI:

InChI=1/C11H21N/c1-11-7-3-5-9-12(2)10-6-4-8-11/h1,3-10H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5644 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.62997	SlogP: 1.4115	Reactive groups: 0

Topological Properties
Globularity: 0.321154	Sterimol/B1: 2.29205	Sterimol/B2: 2.59004	Sterimol/B3: 3.96435
Sterimol/B4: 7.00263	Sterimol/L: 9.71472

Surface and Volume Properties
Accessible surface: 378.123	Positive charged surface: 321.924	Negative charged surface: 56.1988	Volume: 206.375
Hydrophobic surface: 324.464	Hydrophilic surface: 53.659

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

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Parent related molecule:

MMs03466156
PUBCHEM-ZINC05966366