MMsINC Database Search


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MMsINC code: MMs02342297

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N(C\C=C\C)(C)c1ccccc1

InChI:

InChI=1/C11H15N/c1-3-4-10-12(2)11-8-6-5-7-9-11/h3-9H,10H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3882 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -2.13892	SlogP: 2.6989	Reactive groups: 0

Topological Properties
Globularity: 0.125755	Sterimol/B1: 2.46725	Sterimol/B2: 3.42072	Sterimol/B3: 4.1061
Sterimol/B4: 5.7626	Sterimol/L: 11.7248

Surface and Volume Properties
Accessible surface: 392.059	Positive charged surface: 268.026	Negative charged surface: 124.033	Volume: 189.5
Hydrophobic surface: 364.652	Hydrophilic surface: 27.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.