MMsINC Database Search


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MMsINC code: MMs03300916

Type: Neutral
Formula: C₂₀H₂₄N₄+2

SMILES:

[n+]1(cc(N)ccc1)Cc1cc(C)c(cc1C)C[n+]1cc(N)ccc1

InChI:

InChI=1/C20H24N4/c1-15-9-18(12-24-8-4-6-20(22)14-24)16(2)10-17(15)11-23-7-3-5-19(21)13-23/h3-10,13-14H,11-12,21-22H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.694 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -2.53324	SlogP: 2.67224	Reactive groups: 0

Topological Properties
Globularity: 0.0702899	Sterimol/B1: 2.37484	Sterimol/B2: 3.59601	Sterimol/B3: 4.25888
Sterimol/B4: 7.32195	Sterimol/L: 16.3278

Surface and Volume Properties
Accessible surface: 587.64	Positive charged surface: 419.002	Negative charged surface: 168.638	Volume: 331.25
Hydrophobic surface: 404.711	Hydrophilic surface: 182.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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.