MMsINC Database Search


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MMsINC code: MMs02235787

Type: Neutral
Formula: C₂₂H₃₂N₂+2

SMILES:

[N+]1(CC[N+](CC1)(CCc1ccccc1)C)(CCc1ccccc1)C

InChI:

InChI=1/C22H32N2/c1-23(15-13-21-9-5-3-6-10-21)17-19-24(2,20-18-23)16-14-22-11-7-4-8-12-22/h3-12H,13-20H2,1-2H3/q+2/t23-,24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.821 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -2.93314	SlogP: 3.37854	Reactive groups: 0

Topological Properties
Globularity: 0.0728082	Sterimol/B1: 2.62238	Sterimol/B2: 3.33037	Sterimol/B3: 3.89038
Sterimol/B4: 8.85889	Sterimol/L: 16.6919

Surface and Volume Properties
Accessible surface: 606.454	Positive charged surface: 422.577	Negative charged surface: 183.877	Volume: 357.625
Hydrophobic surface: 553.416	Hydrophilic surface: 53.038

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.