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MMsINC code: MMs03568793

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)NN\C(=C/C(=O)Nc1ncccc1)\C

InChI:

InChI=1/C18H20N4O4/c1-12(10-17(23)20-16-6-4-5-9-19-16)21-22-18(24)14-8-7-13(25-2)11-15(14)26-3/h4-11,21H,1-3H3,(H,22,24)(H,19,20,23)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.745 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -2.95734	SlogP: 1.8757	Reactive groups: 0

Topological Properties
Globularity: 0.009284	Sterimol/B1: 2.2379	Sterimol/B2: 2.5603	Sterimol/B3: 2.89368
Sterimol/B4: 9.73036	Sterimol/L: 20.2429

Surface and Volume Properties
Accessible surface: 640.24	Positive charged surface: 445.775	Negative charged surface: 194.465	Volume: 331
Hydrophobic surface: 518.065	Hydrophilic surface: 122.175

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03568794
PUBCHEM-ZINC06157770