MMsINC Database Search


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

MMsINC code: MMs02854022

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(N)C(Cc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C12H20N2/c1-9(2)12-6-4-11(5-7-12)8-10(3)14-13/h4-7,9-10,14H,8,13H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4374 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -2.92277	SlogP: 2.20427	Reactive groups: 0

Topological Properties
Globularity: 0.111045	Sterimol/B1: 2.78083	Sterimol/B2: 3.3749	Sterimol/B3: 3.64102
Sterimol/B4: 5.29912	Sterimol/L: 13.3544

Surface and Volume Properties
Accessible surface: 450.162	Positive charged surface: 320.504	Negative charged surface: 129.658	Volume: 221
Hydrophobic surface: 310.265	Hydrophilic surface: 139.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.