MMsINC Database Search


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MMsINC code: MMs02566610

Type: Neutral
Formula: C₂₄H₂₄N₄O₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H24N4O3/c1-14-6-8-20-18(10-14)19(27-28-24-25-15(2)11-16(3)26-24)13-22(31-20)17-7-9-21(29-4)23(12-17)30-5/h6-13H,1-5H3,(H,25,26,28)/b27-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.438 kcal/mol

Physical Properties
Molecular Weight: 416.481 g/mol	logS: -6.87047	SlogP: 4.66876	Reactive groups: 0

Topological Properties
Globularity: 0.0131952	Sterimol/B1: 2.40469	Sterimol/B2: 2.55196	Sterimol/B3: 3.54933
Sterimol/B4: 12.3553	Sterimol/L: 18.3582

Surface and Volume Properties
Accessible surface: 746.865	Positive charged surface: 516.066	Negative charged surface: 230.799	Volume: 403.875
Hydrophobic surface: 671.09	Hydrophilic surface: 75.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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.