MMsINC Database Search


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MMsINC code: MMs00238655

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C(C)c1ccc(cc1)-c1ccc(cc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1C

InChI:

InChI=1/C25H24N4O2/c1-15-23(28-18(4)31)13-24-25(26-15)29(17(3)27-24)14-19-5-7-21(8-6-19)22-11-9-20(10-12-22)16(2)30/h5-13H,14H2,1-4H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.307 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.69919	SlogP: 5.19084	Reactive groups: 0

Topological Properties
Globularity: 0.0666844	Sterimol/B1: 2.50987	Sterimol/B2: 2.93052	Sterimol/B3: 6.05405
Sterimol/B4: 8.36976	Sterimol/L: 21.4539

Surface and Volume Properties
Accessible surface: 707.516	Positive charged surface: 408.834	Negative charged surface: 287.396	Volume: 406.375
Hydrophobic surface: 582.958	Hydrophilic surface: 124.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.