MMsINC Database Search


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

MMsINC code: MMs02853627

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(N)C(CCCCc1ccccc1)C

InChI:

InChI=1/C12H20N2/c1-11(14-13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,14H,5-7,10,13H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0415 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -2.65062	SlogP: 2.25117	Reactive groups: 0

Topological Properties
Globularity: 0.0726269	Sterimol/B1: 2.51549	Sterimol/B2: 2.6326	Sterimol/B3: 4.03349
Sterimol/B4: 5.16275	Sterimol/L: 14.7947

Surface and Volume Properties
Accessible surface: 460.341	Positive charged surface: 320.285	Negative charged surface: 140.055	Volume: 221.125
Hydrophobic surface: 355.654	Hydrophilic surface: 104.687

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.