MMsINC Database Search


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MMsINC code: MMs00909831

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

n1cc(ccc1-c1ccccc1)CCCC

InChI:

InChI=1/C15H17N/c1-2-3-7-13-10-11-15(16-12-13)14-8-5-4-6-9-14/h4-6,8-12H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2555 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -4.22805	SlogP: 4.09117	Reactive groups: 0

Topological Properties
Globularity: 0.0441742	Sterimol/B1: 2.09743	Sterimol/B2: 3.6587	Sterimol/B3: 3.7919
Sterimol/B4: 4.4371	Sterimol/L: 16.4786

Surface and Volume Properties
Accessible surface: 471.151	Positive charged surface: 302.001	Negative charged surface: 163.971	Volume: 235.625
Hydrophobic surface: 435.482	Hydrophilic surface: 35.669

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.