MMsINC Database Search


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MMsINC code: MMs02566902

Type: Neutral
Formula: C₂₄H₂₄N₄O₃

SMILES:

O1c2cc(ccc2/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C24H24N4O3/c1-14-6-8-18-19(27-28-24-25-15(2)11-16(3)26-24)13-21(31-22(18)10-14)17-7-9-20(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)=128.496 kcal/mol

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

Topological Properties
Globularity: 0.0122497	Sterimol/B1: 2.08397	Sterimol/B2: 2.65338	Sterimol/B3: 3.22183
Sterimol/B4: 13.4722	Sterimol/L: 18.4712

Surface and Volume Properties
Accessible surface: 753.933	Positive charged surface: 516.135	Negative charged surface: 237.798	Volume: 406.25
Hydrophobic surface: 675.898	Hydrophilic surface: 78.035

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.