MMsINC Database Search


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MMsINC code: MMs01740729

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[n+]1(ccc(nc1Cc1ccccc1)C)C

InChI:

InChI=1/C13H15N2/c1-11-8-9-15(2)13(14-11)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1903 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.1055	SlogP: 2.16449	Reactive groups: 0

Topological Properties
Globularity: 0.139004	Sterimol/B1: 2.32778	Sterimol/B2: 2.80585	Sterimol/B3: 4.03133
Sterimol/B4: 7.14802	Sterimol/L: 11.6341

Surface and Volume Properties
Accessible surface: 424.951	Positive charged surface: 296.696	Negative charged surface: 128.254	Volume: 214.875
Hydrophobic surface: 378.254	Hydrophilic surface: 46.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.