MMsINC Database Search


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MMsINC code: MMs00256922

Type: Neutral
Formula: C₂₀H₂₅N₄+

SMILES:

[NH+](CCCNc1nc(nc2c1cccc2)-c1cc(ccc1)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0954 kcal/mol

Physical Properties
Molecular Weight: 321.448 g/mol	logS: -5.47699	SlogP: 2.55172	Reactive groups: 0

Topological Properties
Globularity: 0.0209892	Sterimol/B1: 3.19906	Sterimol/B2: 3.2975	Sterimol/B3: 3.60803
Sterimol/B4: 9.88775	Sterimol/L: 17.3571

Surface and Volume Properties
Accessible surface: 643.887	Positive charged surface: 459.003	Negative charged surface: 174.582	Volume: 345.25
Hydrophobic surface: 538.558	Hydrophilic surface: 105.329

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

MMs00256923
ASINEX-ZINC01775570