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MMsINC code: MMs01746857

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c2nc3c(nc2n(CCC(C)C)c1-c1ccccc1)cccc3

InChI:

InChI=1/C20H20N4/c1-14(2)12-13-24-19(15-8-4-3-5-9-15)23-18-20(24)22-17-11-7-6-10-16(17)21-18/h3-11,14H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.087 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -7.71699	SlogP: 4.959	Reactive groups: 0

Topological Properties
Globularity: 0.0382043	Sterimol/B1: 2.29997	Sterimol/B2: 2.34598	Sterimol/B3: 4.06465
Sterimol/B4: 10.187	Sterimol/L: 15.7788

Surface and Volume Properties
Accessible surface: 574.808	Positive charged surface: 351.387	Negative charged surface: 223.421	Volume: 319.375
Hydrophobic surface: 473.372	Hydrophilic surface: 101.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.