MMsINC Database Search


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MMsINC code: MMs02285782

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[n+]1(cc(ccc1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N2/c1-13-5-4-9-18(12-13)10-8-14-11-17-16-7-3-2-6-15(14)16/h2-7,9,11-12,17H,8,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0915 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -2.2761	SlogP: 3.27289	Reactive groups: 0

Topological Properties
Globularity: 0.0218261	Sterimol/B1: 2.70401	Sterimol/B2: 2.84508	Sterimol/B3: 3.33135
Sterimol/B4: 5.81346	Sterimol/L: 15.2943

Surface and Volume Properties
Accessible surface: 490.771	Positive charged surface: 320.666	Negative charged surface: 166.082	Volume: 252.25
Hydrophobic surface: 414.432	Hydrophilic surface: 76.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.