MMsINC Database Search


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MMsINC code: MMs03266320

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[n+]1(ccn(C)c1-c1ccccc1)C

InChI:

InChI=1/C11H13N2/c1-12-8-9-13(2)11(12)10-6-4-3-5-7-10/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8665 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -2.43839	SlogP: 2.235	Reactive groups: 0

Topological Properties
Globularity: 0.0891072	Sterimol/B1: 2.01524	Sterimol/B2: 2.32091	Sterimol/B3: 3.17733
Sterimol/B4: 6.91064	Sterimol/L: 11.2332

Surface and Volume Properties
Accessible surface: 381.523	Positive charged surface: 305.667	Negative charged surface: 75.8558	Volume: 188.875
Hydrophobic surface: 291.718	Hydrophilic surface: 89.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.