MMsINC Database Search


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MMsINC code: MMs00175836

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(Nc1ccccc1N1CCN(CC1)C(=O)C(C)C)c1cccnc1

InChI:

InChI=1/C20H24N4O2/c1-15(2)20(26)24-12-10-23(11-13-24)18-8-4-3-7-17(18)22-19(25)16-6-5-9-21-14-16/h3-9,14-15H,10-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.5 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.65046	SlogP: 2.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0855766	Sterimol/B1: 3.65622	Sterimol/B2: 4.20565	Sterimol/B3: 4.27429
Sterimol/B4: 8.90198	Sterimol/L: 16.1329

Surface and Volume Properties
Accessible surface: 619.064	Positive charged surface: 426.269	Negative charged surface: 192.795	Volume: 348.625
Hydrophobic surface: 497.736	Hydrophilic surface: 121.328

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.