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MMsINC code: MMs02860090

Type: Ionized
Formula: C₁₃H₂₃N₂+

SMILES:

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

InChI:

InChI=1/C13H22N2/c1-13(15(4)5,11-14(2)3)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4873 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -1.45704	SlogP: 0.9194	Reactive groups: 0

Topological Properties
Globularity: 0.312392	Sterimol/B1: 2.22746	Sterimol/B2: 3.19479	Sterimol/B3: 5.80044
Sterimol/B4: 5.92968	Sterimol/L: 11.7227

Surface and Volume Properties
Accessible surface: 435.931	Positive charged surface: 360.797	Negative charged surface: 75.1339	Volume: 245.25
Hydrophobic surface: 381.549	Hydrophilic surface: 54.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02860089
PUBCHEM-ZINC02033627