MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02119965

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

N1C2C(CCCC2)c2c1cc(N)cc2

InChI:

InChI=1/C12H16N2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,9,11,14H,1-4,13H2/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8957 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.23002	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0967942	Sterimol/B1: 2.87846	Sterimol/B2: 3.23312	Sterimol/B3: 3.30988
Sterimol/B4: 4.83859	Sterimol/L: 12.1286

Surface and Volume Properties
Accessible surface: 396.138	Positive charged surface: 302.412	Negative charged surface: 93.7258	Volume: 197.375
Hydrophobic surface: 312.639	Hydrophilic surface: 83.499

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

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:

Ions/Tautomers related molecules: no related molecules available.