MMsINC Database Search


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MMsINC code: MMs02345851

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[NH+](C(C(C)c1ccccc1)C)(C)C

InChI:

InChI=1/C12H19N/c1-10(11(2)13(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3/p+1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.364 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -1.82239	SlogP: 1.3231	Reactive groups: 0

Topological Properties
Globularity: 0.360122	Sterimol/B1: 2.13126	Sterimol/B2: 2.2164	Sterimol/B3: 5.13567
Sterimol/B4: 6.44067	Sterimol/L: 10.8882

Surface and Volume Properties
Accessible surface: 409.547	Positive charged surface: 308.617	Negative charged surface: 100.93	Volume: 214.75
Hydrophobic surface: 338.526	Hydrophilic surface: 71.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02345852
NCID-ZINC01720950