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MMsINC code: MMs01787557

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1cc(O)c(cc1CCCC)-c1nc(ncc1-c1ncccc1)N

InChI:

InChI=1/C20H22N4O2/c1-3-4-7-13-10-14(17(25)11-18(13)26-2)19-15(12-23-20(21)24-19)16-8-5-6-9-22-16/h5-6,8-12,25H,3-4,7H2,1-2H3,(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0619 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -5.53714	SlogP: 3.84457	Reactive groups: 0

Topological Properties
Globularity: 0.275644	Sterimol/B1: 2.66145	Sterimol/B2: 4.63016	Sterimol/B3: 6.83455
Sterimol/B4: 7.77286	Sterimol/L: 14.4309

Surface and Volume Properties
Accessible surface: 620.884	Positive charged surface: 467.385	Negative charged surface: 148.929	Volume: 343.125
Hydrophobic surface: 444.324	Hydrophilic surface: 176.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.