MMsINC Database Search


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MMsINC code: MMs03811029

Type: Neutral
Formula: C₁₀H₁₇N₂+

SMILES:

[n+]1(ccc(N)cc1)CCCCC

InChI:

InChI=1/C10H16N2/c1-2-3-4-7-12-8-5-10(11)6-9-12/h5-6,8-9,11H,2-4,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9311 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -1.27666	SlogP: 2.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0608998	Sterimol/B1: 2.58028	Sterimol/B2: 3.51657	Sterimol/B3: 3.62931
Sterimol/B4: 3.62995	Sterimol/L: 14.189

Surface and Volume Properties
Accessible surface: 411.052	Positive charged surface: 326.943	Negative charged surface: 84.1098	Volume: 188.875
Hydrophobic surface: 290.228	Hydrophilic surface: 120.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.