MMsINC Database Search


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MMsINC code: MMs01967930

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

o1cccc1Cn1c2ncnc(NCc3ccccc3)c2c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9841 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.57766	SlogP: 4.83434	Reactive groups: 0

Topological Properties
Globularity: 0.0939812	Sterimol/B1: 2.80054	Sterimol/B2: 3.28769	Sterimol/B3: 4.41519
Sterimol/B4: 7.63549	Sterimol/L: 16.927

Surface and Volume Properties
Accessible surface: 608.017	Positive charged surface: 378.392	Negative charged surface: 223.819	Volume: 334.625
Hydrophobic surface: 528.346	Hydrophilic surface: 79.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.