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MMsINC code: MMs01035177

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C1N(N=Cc2c1c(n(CC(=O)Nc1cc(ccc1C)C)c2C)C)c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-15-10-11-16(2)21(12-15)26-22(29)14-27-17(3)20-13-25-28(19-8-6-5-7-9-19)24(30)23(20)18(27)4/h5-13H,14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.296 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.20535	SlogP: 4.62118	Reactive groups: 0

Topological Properties
Globularity: 0.0825163	Sterimol/B1: 2.23073	Sterimol/B2: 3.73452	Sterimol/B3: 5.10655
Sterimol/B4: 9.13229	Sterimol/L: 19.6869

Surface and Volume Properties
Accessible surface: 702.839	Positive charged surface: 426.242	Negative charged surface: 276.596	Volume: 397
Hydrophobic surface: 616.721	Hydrophilic surface: 86.118

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.