MMsINC Database Search


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MMsINC code: MMs00938792

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O1CCOc2c1cc(Nc1n3c(nc1-c1c4c([nH]c1)cccc4)C=C(C=C3)C)cc2

InChI:

InChI=1/C24H20N4O2/c1-15-8-9-28-22(12-15)27-23(18-14-25-19-5-3-2-4-17(18)19)24(28)26-16-6-7-20-21(13-16)30-11-10-29-20/h2-9,12-14,25-26H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.416 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -5.81238	SlogP: 5.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0671454	Sterimol/B1: 2.16959	Sterimol/B2: 3.69095	Sterimol/B3: 3.9527
Sterimol/B4: 12.7844	Sterimol/L: 16.6175

Surface and Volume Properties
Accessible surface: 652.907	Positive charged surface: 410.657	Negative charged surface: 231.952	Volume: 376.875
Hydrophobic surface: 564.195	Hydrophilic surface: 88.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.