MMsINC Database Search


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MMsINC code: MMs03831354

Type: Neutral
Formula: C₁₄H₂₈N+

SMILES:

[N+]1(CCCCC1)(C/C(=C\CCC)/CC)C

InChI:

InChI=1/C14H28N/c1-4-6-10-14(5-2)13-15(3)11-8-7-9-12-15/h10H,4-9,11-13H2,1-3H3/q+1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9749 kcal/mol

Physical Properties
Molecular Weight: 210.385 g/mol	logS: -2.50144	SlogP: 3.7534	Reactive groups: 0

Topological Properties
Globularity: 0.154532	Sterimol/B1: 2.05558	Sterimol/B2: 3.30313	Sterimol/B3: 3.5408
Sterimol/B4: 8.25248	Sterimol/L: 12.8557

Surface and Volume Properties
Accessible surface: 457.086	Positive charged surface: 374.715	Negative charged surface: 82.3706	Volume: 251.25
Hydrophobic surface: 385.729	Hydrophilic surface: 71.357

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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Ions/Tautomers related molecules: no related molecules available.