MMsINC Database Search


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MMsINC code: MMs02862908

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)CC(N)(C)C

InChI:

InChI=1/C12H16N2/c1-12(2,13)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,14H,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9238 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.05559	SlogP: 2.44767	Reactive groups: 0

Topological Properties
Globularity: 0.121866	Sterimol/B1: 2.57424	Sterimol/B2: 2.77132	Sterimol/B3: 4.09004
Sterimol/B4: 5.79807	Sterimol/L: 11.6785

Surface and Volume Properties
Accessible surface: 391.509	Positive charged surface: 258.139	Negative charged surface: 130.616	Volume: 201.875
Hydrophobic surface: 269.098	Hydrophilic surface: 122.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

MMs02862909
PUBCHEM-ZINC02040858