MMsINC Database Search


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MMsINC code: MMs03303838

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(n(CC(C)=C)c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C18H18N2/c1-13(2)12-20-17-7-5-4-6-16(17)19-18(20)15-10-8-14(3)9-11-15/h4-11H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7462 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -5.37135	SlogP: 4.85422	Reactive groups: 0

Topological Properties
Globularity: 0.0872852	Sterimol/B1: 3.19506	Sterimol/B2: 3.71479	Sterimol/B3: 4.27243
Sterimol/B4: 5.84688	Sterimol/L: 14.6919

Surface and Volume Properties
Accessible surface: 500.19	Positive charged surface: 297.514	Negative charged surface: 202.676	Volume: 279.875
Hydrophobic surface: 438.357	Hydrophilic surface: 61.833

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

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Ions/Tautomers related molecules: no related molecules available.