MMsINC Database Search


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

MMsINC code: MMs02707203

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

n1c2c(n(CC)c1CC)cccc2

InChI:

InChI=1/C11H14N2/c1-3-11-12-9-7-5-6-8-10(9)13(11)4-2/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4166 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.21986	SlogP: 2.88497	Reactive groups: 0

Topological Properties
Globularity: 0.0940822	Sterimol/B1: 2.13698	Sterimol/B2: 2.93234	Sterimol/B3: 3.50374
Sterimol/B4: 5.78843	Sterimol/L: 11.6607

Surface and Volume Properties
Accessible surface: 379.012	Positive charged surface: 245.961	Negative charged surface: 133.051	Volume: 189
Hydrophobic surface: 311.638	Hydrophilic surface: 67.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.