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MMsINC code: MMs02858582

Type: Ionized
Formula: C₁₂H₁₈N+

SMILES:

[NH+]1(CC(C1)c1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1603 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.97123	SlogP: 1.0771	Reactive groups: 0

Topological Properties
Globularity: 0.115946	Sterimol/B1: 2.3979	Sterimol/B2: 3.80801	Sterimol/B3: 4.07505
Sterimol/B4: 4.90253	Sterimol/L: 12.7494

Surface and Volume Properties
Accessible surface: 416.22	Positive charged surface: 225.266	Negative charged surface: 123.701	Volume: 206.125
Hydrophobic surface: 357.482	Hydrophilic surface: 58.738

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

search links for this molecule:

Parent related molecule:

MMs02858581
PUBCHEM-ZINC02029475