MMsINC Database Search


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MMsINC code: MMs02357073

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[n+]1(ccn(C)c1C)Cc1ccccc1

InChI:

InChI=1/C12H15N2/c1-11-13(2)8-9-14(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)=43.3093 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -1.51292	SlogP: 2.29492	Reactive groups: 0

Topological Properties
Globularity: 0.157935	Sterimol/B1: 2.25946	Sterimol/B2: 3.08753	Sterimol/B3: 4.02148
Sterimol/B4: 6.0457	Sterimol/L: 12.0407

Surface and Volume Properties
Accessible surface: 407.189	Positive charged surface: 309.253	Negative charged surface: 97.9367	Volume: 206.25
Hydrophobic surface: 332.487	Hydrophilic surface: 74.702

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.