MMsINC Database Search


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MMsINC code: MMs02371692

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[n+]1(n(C)c(cc1-c1ccccc1)C)C

InChI:

InChI=1/C12H15N2/c1-10-9-12(14(3)13(10)2)11-7-5-4-6-8-11/h4-9H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7161 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.29312	SlogP: 2.54342	Reactive groups: 0

Topological Properties
Globularity: 0.0303119	Sterimol/B1: 2.24914	Sterimol/B2: 2.35617	Sterimol/B3: 2.86268
Sterimol/B4: 6.09388	Sterimol/L: 12.4556

Surface and Volume Properties
Accessible surface: 407.992	Positive charged surface: 282.354	Negative charged surface: 125.638	Volume: 204.375
Hydrophobic surface: 375.9	Hydrophilic surface: 32.092

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.