MMsINC Database Search


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MMsINC code: MMs03358741

Type: Ionized
Formula: C₂₀H₂₅N₄+

SMILES:

[NH+](CCc1nc(NC(C)c2ccccc2)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C20H24N4/c1-15(16-9-5-4-6-10-16)21-20-17-11-7-8-12-18(17)22-19(23-20)13-14-24(2)3/h4-12,15H,13-14H2,1-3H3,(H,21,22,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2313 kcal/mol

Physical Properties
Molecular Weight: 321.448 g/mol	logS: -4.0776	SlogP: 2.58537	Reactive groups: 0

Topological Properties
Globularity: 0.124772	Sterimol/B1: 2.06024	Sterimol/B2: 3.35863	Sterimol/B3: 6.89702
Sterimol/B4: 8.7826	Sterimol/L: 16.2007

Surface and Volume Properties
Accessible surface: 630.909	Positive charged surface: 442.911	Negative charged surface: 182.808	Volume: 344.5
Hydrophobic surface: 527.331	Hydrophilic surface: 103.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03358740
PUBCHEM-ZINC05721093