MMsINC Database Search


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MMsINC code: MMs01740981

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[n+]1(cc(ccc1)C)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C16H15N2/c1-13-5-4-10-18(11-13)12-15-9-8-14-6-2-3-7-16(14)17-15/h2-11H,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6364 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -2.66619	SlogP: 3.14542	Reactive groups: 0

Topological Properties
Globularity: 0.148598	Sterimol/B1: 2.22767	Sterimol/B2: 3.90287	Sterimol/B3: 5.01454
Sterimol/B4: 6.03312	Sterimol/L: 13.7696

Surface and Volume Properties
Accessible surface: 480.897	Positive charged surface: 303.318	Negative charged surface: 171.762	Volume: 247.25
Hydrophobic surface: 440.93	Hydrophilic surface: 39.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.