MMsINC Database Search


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

MMsINC code: MMs02302115

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

Nc1ccc(cc1)/C(=C(\C)/c1ccc(N)cc1)/C

InChI:

InChI=1/C16H18N2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10H,17-18H2,1-2H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0757 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.36162	SlogP: 3.8016	Reactive groups: 0

Topological Properties
Globularity: 0.211141	Sterimol/B1: 2.24482	Sterimol/B2: 3.46665	Sterimol/B3: 3.76624
Sterimol/B4: 8.13478	Sterimol/L: 10.8362

Surface and Volume Properties
Accessible surface: 478.706	Positive charged surface: 327.753	Negative charged surface: 150.953	Volume: 257.625
Hydrophobic surface: 355.35	Hydrophilic surface: 123.356

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.