MMsINC Database Search


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MMsINC code: MMs00600829

Type: Neutral
Formula: C₁₀H₁₇N₂+

SMILES:

[N+](C)(C)(C)c1cc(C)c(N)cc1

InChI:

InChI=1/C10H17N2/c1-8-7-9(12(2,3)4)5-6-10(8)11/h5-7H,11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0356 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -1.06326	SlogP: 1.77392	Reactive groups: 0

Topological Properties
Globularity: 0.117713	Sterimol/B1: 2.3492	Sterimol/B2: 3.5708	Sterimol/B3: 3.57778
Sterimol/B4: 5.98524	Sterimol/L: 10.7153

Surface and Volume Properties
Accessible surface: 376.457	Positive charged surface: 304.969	Negative charged surface: 71.488	Volume: 186.375
Hydrophobic surface: 274.55	Hydrophilic surface: 101.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.