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MMsINC code: MMs00081467

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

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

InChI:

InChI=1/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.789 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.93015	SlogP: 2.44767	Reactive groups: 0

Topological Properties
Globularity: 0.0785549	Sterimol/B1: 2.21761	Sterimol/B2: 3.97368	Sterimol/B3: 4.07307
Sterimol/B4: 5.05464	Sterimol/L: 13.0414

Surface and Volume Properties
Accessible surface: 409.764	Positive charged surface: 271.133	Negative charged surface: 135.462	Volume: 205.125
Hydrophobic surface: 309.021	Hydrophilic surface: 100.743

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00081466
ASINEX-ZINC00139370