MMsINC Database Search


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

MMsINC code: MMs02675685

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

N(C)(C)c1ccc(cc1)\C=C(\C#N)/c1cc(ccc1)C

InChI:

InChI=1/C18H18N2/c1-14-5-4-6-16(11-14)17(13-19)12-15-7-9-18(10-8-15)20(2)3/h4-12H,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.217 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.42045	SlogP: 4.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0288007	Sterimol/B1: 2.16739	Sterimol/B2: 2.17993	Sterimol/B3: 4.93887
Sterimol/B4: 5.78868	Sterimol/L: 16.5657

Surface and Volume Properties
Accessible surface: 530.158	Positive charged surface: 345.306	Negative charged surface: 184.852	Volume: 283.875
Hydrophobic surface: 474.601	Hydrophilic surface: 55.557

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.