MMsINC Database Search


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

MMsINC code: MMs00006016

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1ccc(cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8195 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.94302	SlogP: 2.44177	Reactive groups: 0

Topological Properties
Globularity: 0.147387	Sterimol/B1: 2.42164	Sterimol/B2: 3.38772	Sterimol/B3: 3.94801
Sterimol/B4: 4.82519	Sterimol/L: 13.1499

Surface and Volume Properties
Accessible surface: 423.475	Positive charged surface: 276.891	Negative charged surface: 146.584	Volume: 208.25
Hydrophobic surface: 299.414	Hydrophilic surface: 124.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.