MMsINC Database Search


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MMsINC code: MMs01241785

Type: Neutral
Formula: C₂₀H₃₀N₂+2

SMILES:

[N+](Cc1ccccc1)(CC[N+](Cc1ccccc1)(C)C)(C)C

InChI:

InChI=1/C20H30N2/c1-21(2,17-19-11-7-5-8-12-19)15-16-22(3,4)18-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.806 kcal/mol

Physical Properties
Molecular Weight: 298.474 g/mol	logS: -2.66136	SlogP: 4.0724	Reactive groups: 0

Topological Properties
Globularity: 0.0502256	Sterimol/B1: 2.41789	Sterimol/B2: 2.5395	Sterimol/B3: 4.03967
Sterimol/B4: 4.81766	Sterimol/L: 18.6166

Surface and Volume Properties
Accessible surface: 571.049	Positive charged surface: 420.098	Negative charged surface: 150.951	Volume: 332.25
Hydrophobic surface: 499.385	Hydrophilic surface: 71.664

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.