MMsINC Database Search


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MMsINC code: MMs02180452

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

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

InChI:

InChI=1/C18H16N2/c1-17(13-19,15-9-5-3-6-10-15)18(2,14-20)16-11-7-4-8-12-16/h3-12H,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.686 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -4.15668	SlogP: 3.94937	Reactive groups: 0

Topological Properties
Globularity: 0.329466	Sterimol/B1: 1.98573	Sterimol/B2: 4.09787	Sterimol/B3: 6.55018
Sterimol/B4: 6.72874	Sterimol/L: 11.5594

Surface and Volume Properties
Accessible surface: 468.072	Positive charged surface: 225.558	Negative charged surface: 242.513	Volume: 266.5
Hydrophobic surface: 336.585	Hydrophilic surface: 131.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.