MMsINC Database Search


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MMsINC code: MMs00255790

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCCC

InChI:

InChI=1/C16H17N/c1-2-3-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8909 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.45967	SlogP: 4.861	Reactive groups: 0

Topological Properties
Globularity: 0.0726884	Sterimol/B1: 2.08703	Sterimol/B2: 4.06875	Sterimol/B3: 5.96391
Sterimol/B4: 5.96874	Sterimol/L: 12.6978

Surface and Volume Properties
Accessible surface: 461.281	Positive charged surface: 278.553	Negative charged surface: 172.826	Volume: 244.5
Hydrophobic surface: 438.518	Hydrophilic surface: 22.763

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