MMsINC Database Search


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MMsINC code: MMs01092179

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[n+]1(c2c(n(c1)C)cccc2)CC=C

InChI:

InChI=1/C11H13N2/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13/h3-7,9H,1,8H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5633 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -2.06444	SlogP: 2.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0819051	Sterimol/B1: 2.29305	Sterimol/B2: 2.99607	Sterimol/B3: 3.04545
Sterimol/B4: 7.82727	Sterimol/L: 11.3426

Surface and Volume Properties
Accessible surface: 391.712	Positive charged surface: 278.997	Negative charged surface: 112.715	Volume: 190
Hydrophobic surface: 285.194	Hydrophilic surface: 106.518

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.