MMsINC Database Search


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MMsINC code: MMs03320954

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(C)c1ccc(N\N=C\C=2C(=O)NC(=O)N(C=2O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C20H20N4O4/c1-12-4-7-15(10-13(12)2)24-19(26)17(18(25)22-20(24)27)11-21-23-14-5-8-16(28-3)9-6-14/h4-11,23,26H,1-3H3,(H,22,25,27)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.875 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -4.75049	SlogP: 3.23574	Reactive groups: 0

Topological Properties
Globularity: 0.0331545	Sterimol/B1: 3.53166	Sterimol/B2: 4.1491	Sterimol/B3: 4.82147
Sterimol/B4: 5.24361	Sterimol/L: 21.3546

Surface and Volume Properties
Accessible surface: 657.137	Positive charged surface: 426.093	Negative charged surface: 231.044	Volume: 351.5
Hydrophobic surface: 474.514	Hydrophilic surface: 182.623

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: no related molecules available.