MMsINC Database Search


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MMsINC code: MMs02815801

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1ccccc1CCCc1c2c(ncc1)cccc2

InChI:

InChI=1/C17H16N2/c1-2-10-17-16(9-1)14(11-13-19-17)6-5-8-15-7-3-4-12-18-15/h1-4,7,9-13H,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7569 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.24782	SlogP: 3.80504	Reactive groups: 0

Topological Properties
Globularity: 0.0915618	Sterimol/B1: 2.39626	Sterimol/B2: 2.78697	Sterimol/B3: 4.04637
Sterimol/B4: 6.88976	Sterimol/L: 14.6383

Surface and Volume Properties
Accessible surface: 502.375	Positive charged surface: 324.603	Negative charged surface: 173.093	Volume: 259.625
Hydrophobic surface: 474.143	Hydrophilic surface: 28.232

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.