MMsINC Database Search


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

MMsINC code: MMs00003304

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

Nc1ccc(cc1C)-c1cc(C)c(N)cc1

InChI:

InChI=1/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2992 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.57396	SlogP: 3.13484	Reactive groups: 0

Topological Properties
Globularity: 0.00825069	Sterimol/B1: 2.51185	Sterimol/B2: 2.51396	Sterimol/B3: 2.7059
Sterimol/B4: 5.96176	Sterimol/L: 13.5002

Surface and Volume Properties
Accessible surface: 444.528	Positive charged surface: 266.676	Negative charged surface: 166.668	Volume: 225.875
Hydrophobic surface: 341.336	Hydrophilic surface: 103.192

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.