MMsINC Database Search


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MMsINC code: MMs00098838

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c(n(CC)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9536 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.63616	SlogP: 3.33247	Reactive groups: 0

Topological Properties
Globularity: 0.135308	Sterimol/B1: 2.38899	Sterimol/B2: 3.53325	Sterimol/B3: 3.61572
Sterimol/B4: 7.33088	Sterimol/L: 13.6467

Surface and Volume Properties
Accessible surface: 483.388	Positive charged surface: 308.815	Negative charged surface: 174.573	Volume: 255.125
Hydrophobic surface: 420.646	Hydrophilic surface: 62.742

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

MMs00098839
ASINEX-ZINC00247576