MMsINC Database Search


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MMsINC code: MMs00708220

Type: Neutral
Formula: C₂₄H₃₀N₄+2

SMILES:

[nH+]1c2c(n(CC[NH+](CC)CC)c1NCc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C24H28N4/c1-3-27(4-2)16-17-28-23-15-8-7-14-22(23)26-24(28)25-18-20-12-9-11-19-10-5-6-13-21(19)20/h5-15H,3-4,16-18H2,1-2H3,(H,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2628 kcal/mol

Physical Properties
Molecular Weight: 374.532 g/mol	logS: -6.2461	SlogP: 3.6782	Reactive groups: 0

Topological Properties
Globularity: 0.22933	Sterimol/B1: 2.51805	Sterimol/B2: 3.14155	Sterimol/B3: 7.35413
Sterimol/B4: 10.4162	Sterimol/L: 14.9692

Surface and Volume Properties
Accessible surface: 700.465	Positive charged surface: 460.988	Negative charged surface: 230.959	Volume: 403.375
Hydrophobic surface: 594.696	Hydrophilic surface: 105.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00708222
CHEMBRIDGE-ZINC02361439