MMsINC Database Search


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MMsINC code: MMs00693393

Type: Neutral
Formula: C₂₀H₂₄N₂+2

SMILES:

[N+]12(CCc3c1cccc3)CC[N+]1(CCc3c1cccc3)CC2

InChI:

InChI=1/C20H24N2/c1-3-7-19-17(5-1)9-11-21(19)13-15-22(16-14-21)12-10-18-6-2-4-8-20(18)22/h1-8H,9-16H2/q+2/t21-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.071 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -3.28986	SlogP: 3.12714	Reactive groups: 0

Topological Properties
Globularity: 0.0726239	Sterimol/B1: 3.48095	Sterimol/B2: 3.67613	Sterimol/B3: 3.67981
Sterimol/B4: 4.96562	Sterimol/L: 16.0038

Surface and Volume Properties
Accessible surface: 512.665	Positive charged surface: 350.126	Negative charged surface: 162.54	Volume: 303.125
Hydrophobic surface: 483.036	Hydrophilic surface: 29.629

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.