MMsINC Database Search


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MMsINC code: MMs01534546

Type: Neutral
Formula: C₉H₁₇N₂+

SMILES:

[N+](Cc1n(ccc1)C)(C)(C)C

InChI:

InChI=1/C9H17N2/c1-10-7-5-6-9(10)8-11(2,3)4/h5-7H,8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5584 kcal/mol

Physical Properties
Molecular Weight: 153.249 g/mol	logS: 0.3839	SlogP: 1.8569	Reactive groups: 0

Topological Properties
Globularity: 0.199994	Sterimol/B1: 1.99	Sterimol/B2: 3.03308	Sterimol/B3: 3.46752
Sterimol/B4: 6.03982	Sterimol/L: 10.2623

Surface and Volume Properties
Accessible surface: 352.537	Positive charged surface: 297.92	Negative charged surface: 54.6178	Volume: 176.5
Hydrophobic surface: 280.087	Hydrophilic surface: 72.45

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.