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PUBCHEM-ZINC05965045

MMsINC code: MMs03465377

Type: Ionized
Formula: C₁₁H₁₆N+

SMILES:

[NH+](Cc1ccccc1C=C)(C)C

InChI:

InChI=1/C11H15N/c1-4-10-7-5-6-8-11(10)9-12(2)3/h4-8H,1,9H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6487 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -2.32863	SlogP: 1.2405	Reactive groups: 0

Topological Properties
Globularity: 0.177122	Sterimol/B1: 2.92777	Sterimol/B2: 3.89262	Sterimol/B3: 4.22283
Sterimol/B4: 5.20168	Sterimol/L: 11.1407

Surface and Volume Properties
Accessible surface: 392.883	Positive charged surface: 294.859	Negative charged surface: 98.0238	Volume: 193.625
Hydrophobic surface: 321.359	Hydrophilic surface: 71.524

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

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Parent related molecule:

MMs03465376
PUBCHEM-ZINC05965045