MMsINC Database Search


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MMsINC code: MMs03413747

Type: Neutral
Formula: C₁₇H₁₈N₂+2

SMILES:

[n+]1(cc2c(cccc2)cc1)CCC[n+]1ccccc1

InChI:

InChI=1/C17H18N2/c1-4-10-18(11-5-1)12-6-13-19-14-9-16-7-2-3-8-17(16)15-19/h1-5,7-11,14-15H,6,12-13H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0276 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -2.48183	SlogP: 3.0379	Reactive groups: 0

Topological Properties
Globularity: 0.087251	Sterimol/B1: 2.17696	Sterimol/B2: 3.46999	Sterimol/B3: 4.93552
Sterimol/B4: 5.28472	Sterimol/L: 15.8667

Surface and Volume Properties
Accessible surface: 514.788	Positive charged surface: 351.336	Negative charged surface: 152.381	Volume: 268.875
Hydrophobic surface: 451.019	Hydrophilic surface: 63.769

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.