MMsINC Database Search


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MMsINC code: MMs01853754

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(CCCn1c2nc3c(nc2nc1-c1ccccc1C)cccc3)C

InChI:

InChI=1/C20H20N4O/c1-14-8-3-4-9-15(14)19-23-18-20(24(19)12-7-13-25-2)22-17-11-6-5-10-16(17)21-18/h3-6,8-11H,7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4457 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -6.9759	SlogP: 4.25782	Reactive groups: 0

Topological Properties
Globularity: 0.0955979	Sterimol/B1: 2.33676	Sterimol/B2: 2.3864	Sterimol/B3: 5.74976
Sterimol/B4: 9.77505	Sterimol/L: 15.7281

Surface and Volume Properties
Accessible surface: 601.952	Positive charged surface: 407.686	Negative charged surface: 194.266	Volume: 331.875
Hydrophobic surface: 535.909	Hydrophilic surface: 66.043

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.