MMsINC Database Search


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

MMsINC code: MMs01249742

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

n1c2c(n(c1)C(CC)C)cccc2

InChI:

InChI=1/C11H14N2/c1-3-9(2)13-8-12-10-6-4-5-7-11(10)13/h4-9H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.875 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.55478	SlogP: 3.1028	Reactive groups: 0

Topological Properties
Globularity: 0.117084	Sterimol/B1: 2.57491	Sterimol/B2: 3.11212	Sterimol/B3: 4.60107
Sterimol/B4: 4.94216	Sterimol/L: 12.0944

Surface and Volume Properties
Accessible surface: 387.397	Positive charged surface: 249.547	Negative charged surface: 137.85	Volume: 190.625
Hydrophobic surface: 316.7	Hydrophilic surface: 70.697

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.