MMsINC Database Search


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MMsINC code: MMs00598025

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[NH+](/Cc1ccccc1)=C/1\Nc2c(CC\1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-6-13(7-3-1)12-17-16-11-10-14-8-4-5-9-15(14)18-16/h1-9H,10-12H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2737 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.49104	SlogP: 1.99037	Reactive groups: 0

Topological Properties
Globularity: 0.119437	Sterimol/B1: 2.69471	Sterimol/B2: 3.33634	Sterimol/B3: 4.59078
Sterimol/B4: 5.25243	Sterimol/L: 14.0709

Surface and Volume Properties
Accessible surface: 481.635	Positive charged surface: 312.503	Negative charged surface: 169.132	Volume: 254.25
Hydrophobic surface: 425.723	Hydrophilic surface: 55.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.