MMsINC Database Search


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MMsINC code: MMs02337191

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

N#CC1(CC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H15N/c1-16(13-18)12-17(16,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3094 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -3.62316	SlogP: 3.90628	Reactive groups: 0

Topological Properties
Globularity: 0.243178	Sterimol/B1: 2.58757	Sterimol/B2: 2.75497	Sterimol/B3: 4.77139
Sterimol/B4: 7.07302	Sterimol/L: 12.179

Surface and Volume Properties
Accessible surface: 458.001	Positive charged surface: 245.848	Negative charged surface: 212.153	Volume: 249.875
Hydrophobic surface: 388.69	Hydrophilic surface: 69.311

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.