MMsINC Database Search


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MMsINC code: MMs00363481

Type: Neutral
Formula: C₁₇H₁₈N₂+2

SMILES:

[n+]1(ccccc1)Cc1c2c([n+](cc1)CC)cccc2

InChI:

InChI=1/C17H18N2/c1-2-19-13-10-15(14-18-11-6-3-7-12-18)16-8-4-5-9-17(16)19/h3-13H,2,14H2,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.74 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -2.54963	SlogP: 3.0158	Reactive groups: 0

Topological Properties
Globularity: 0.107492	Sterimol/B1: 3.47769	Sterimol/B2: 3.628	Sterimol/B3: 3.64785
Sterimol/B4: 6.30837	Sterimol/L: 13.9421

Surface and Volume Properties
Accessible surface: 481.639	Positive charged surface: 330.019	Negative charged surface: 147.593	Volume: 268
Hydrophobic surface: 398.454	Hydrophilic surface: 83.185

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.