MMsINC Database Search


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MMsINC code: MMs02306167

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH3+]C(C(C)c1ccccc1)C

InChI:

InChI=1/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.956 kcal/mol

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.61586	SlogP: 1.4205	Reactive groups: 0

Topological Properties
Globularity: 0.223367	Sterimol/B1: 2.05455	Sterimol/B2: 3.17707	Sterimol/B3: 4.14886
Sterimol/B4: 5.70859	Sterimol/L: 11.1846

Surface and Volume Properties
Accessible surface: 368.784	Positive charged surface: 259.199	Negative charged surface: 109.585	Volume: 177.875
Hydrophobic surface: 280.556	Hydrophilic surface: 88.228

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

MMs02306168
NCID-ZINC01670067