MMsINC Database Search


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MMsINC code: MMs02673683

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

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

InChI:

InChI=1/C14H14N2/c1-11(2)8-14(13(9-15)10-16)12-6-4-3-5-7-12/h3-7,11H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.69 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -4.50465	SlogP: 3.53347	Reactive groups: 0

Topological Properties
Globularity: 0.152659	Sterimol/B1: 2.30862	Sterimol/B2: 2.6063	Sterimol/B3: 3.96947
Sterimol/B4: 6.90497	Sterimol/L: 11.3413

Surface and Volume Properties
Accessible surface: 429.999	Positive charged surface: 233.15	Negative charged surface: 196.848	Volume: 225.5
Hydrophobic surface: 275.905	Hydrophilic surface: 154.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.