MMsINC Database Search


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MMsINC code: MMs03349485

Type: Ionized
Formula: C₁₂H₁₈N+

SMILES:

[NH+](C)(C)C1CCCc2c1cccc2

InChI:

InChI=1/C12H17N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,12H,5,7,9H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5924 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.1328	SlogP: 1.30397	Reactive groups: 0

Topological Properties
Globularity: 0.175686	Sterimol/B1: 2.66899	Sterimol/B2: 3.94706	Sterimol/B3: 4.14696
Sterimol/B4: 5.50311	Sterimol/L: 11.162

Surface and Volume Properties
Accessible surface: 392.807	Positive charged surface: 309.153	Negative charged surface: 83.6539	Volume: 202.75
Hydrophobic surface: 347.64	Hydrophilic surface: 45.167

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

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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Parent related molecule:

MMs03349484
PUBCHEM-ZINC05689234