MMsINC Database Search


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MMsINC code: MMs00260713

Type: Tautomer
Formula: C₂₀H₂₂N₄

SMILES:

[nH]1c2c(nc1CCCCCCc1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C20H22N4/c1(3-13-19-21-15-9-5-6-10-16(15)22-19)2-4-14-20-23-17-11-7-8-12-18(17)24-20/h5-12H,1-4,13-14H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3521 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.1863	SlogP: 4.78474	Reactive groups: 0

Topological Properties
Globularity: 0.0309076	Sterimol/B1: 2.96923	Sterimol/B2: 3.1249	Sterimol/B3: 3.67751
Sterimol/B4: 4.05076	Sterimol/L: 22.2787

Surface and Volume Properties
Accessible surface: 641.87	Positive charged surface: 435.684	Negative charged surface: 206.187	Volume: 328.625
Hydrophobic surface: 555.936	Hydrophilic surface: 85.934

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

MMs00260712
ASINEX-ZINC02025620