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MMsINC code: MMs01162749

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCC(=O)NCCc1ccccc1)CCC)c1ncc(nc1)C

InChI:

InChI=1/C20H26N4O2/c1-3-12-24(20(26)18-15-22-16(2)14-23-18)13-10-19(25)21-11-9-17-7-5-4-6-8-17/h4-8,14-15H,3,9-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6084 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -1.78789	SlogP: 2.38619	Reactive groups: 0

Topological Properties
Globularity: 0.0385832	Sterimol/B1: 2.25884	Sterimol/B2: 2.63855	Sterimol/B3: 3.76101
Sterimol/B4: 11.1603	Sterimol/L: 18.0368

Surface and Volume Properties
Accessible surface: 672.008	Positive charged surface: 465.141	Negative charged surface: 206.866	Volume: 360.625
Hydrophobic surface: 560.116	Hydrophilic surface: 111.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.