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MMsINC code: MMs01005884

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-16-9-11-17(12-10-16)24-21(27)14-13-20-25-19-8-5-15-23-22(19)26(20)18-6-3-2-4-7-18/h2-12,15H,13-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.32 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.72049	SlogP: 4.30019	Reactive groups: 0

Topological Properties
Globularity: 0.061441	Sterimol/B1: 3.50791	Sterimol/B2: 4.22739	Sterimol/B3: 5.28408
Sterimol/B4: 6.78037	Sterimol/L: 18.9608

Surface and Volume Properties
Accessible surface: 652.11	Positive charged surface: 410.862	Negative charged surface: 241.247	Volume: 354
Hydrophobic surface: 578.528	Hydrophilic surface: 73.582

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.