MMsINC Database Search


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

MMsINC code: MMs02800813

Type: Neutral
Formula: C₂₃H₁₆N₂

SMILES:

n1(cccc1)-c1ccc(cc1)/C(=C\c1c2c(ccc1)cccc2)/C#N

InChI:

InChI=1/C23H16N2/c24-17-21(16-20-8-5-7-19-6-1-2-9-23(19)20)18-10-12-22(13-11-18)25-14-3-4-15-25/h1-16H/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.298 kcal/mol

Physical Properties
Molecular Weight: 320.395 g/mol	logS: -6.05809	SlogP: 5.69468	Reactive groups: 0

Topological Properties
Globularity: 0.108967	Sterimol/B1: 2.96478	Sterimol/B2: 2.97998	Sterimol/B3: 4.5778
Sterimol/B4: 9.04628	Sterimol/L: 15.7423

Surface and Volume Properties
Accessible surface: 574.823	Positive charged surface: 277.774	Negative charged surface: 290.096	Volume: 330.375
Hydrophobic surface: 462.637	Hydrophilic surface: 112.186

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.