MMsINC Database Search


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MMsINC code: MMs01750750

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C

InChI:

InChI=1/C20H20N4O2/c1-12(2)11-24-19-15(10-14-7-6-13(3)9-16(14)21-19)18(23-24)22-20(25)17-5-4-8-26-17/h4-10,12H,11H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.507 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -6.6247	SlogP: 4.66062	Reactive groups: 0

Topological Properties
Globularity: 0.0284433	Sterimol/B1: 3.09696	Sterimol/B2: 3.42726	Sterimol/B3: 3.55304
Sterimol/B4: 9.15055	Sterimol/L: 17.8653

Surface and Volume Properties
Accessible surface: 631.856	Positive charged surface: 378.419	Negative charged surface: 242.832	Volume: 338.25
Hydrophobic surface: 514.689	Hydrophilic surface: 117.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.