MMsINC Database Search


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

MMsINC code: MMs02220653

Type: Neutral
Formula: C₂₂H₁₇N

SMILES:

N#CC(C=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17N/c23-17-21(18-10-4-1-5-11-18)16-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,21H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4146 kcal/mol

Physical Properties
Molecular Weight: 295.385 g/mol	logS: -6.0365	SlogP: 5.24297	Reactive groups: 0

Topological Properties
Globularity: 0.211654	Sterimol/B1: 3.38459	Sterimol/B2: 3.39015	Sterimol/B3: 6.69723
Sterimol/B4: 8.07076	Sterimol/L: 13.8183

Surface and Volume Properties
Accessible surface: 559.966	Positive charged surface: 290.065	Negative charged surface: 269.9	Volume: 315
Hydrophobic surface: 494.275	Hydrophilic surface: 65.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.