MMsINC Database Search


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MMsINC code: MMs02258061

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N#CC(CCC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17N/c1-2-13-17(14-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2226 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.67195	SlogP: 4.29638	Reactive groups: 0

Topological Properties
Globularity: 0.277131	Sterimol/B1: 2.34554	Sterimol/B2: 3.88032	Sterimol/B3: 5.46967
Sterimol/B4: 8.52271	Sterimol/L: 11.9283

Surface and Volume Properties
Accessible surface: 471.672	Positive charged surface: 262.361	Negative charged surface: 209.311	Volume: 255.375
Hydrophobic surface: 401.406	Hydrophilic surface: 70.266

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.