MMsINC Database Search


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MMsINC code: MMs00780866

Type: Neutral
Formula: C₂₂H₁₆N₄O₄

SMILES:

O(C)c1ccc(N2C(=O)\C(=C/c3cnc(nc3)-c3ccccc3)\C(=O)NC2=O)cc1

InChI:

InChI=1/C22H16N4O4/c1-30-17-9-7-16(8-10-17)26-21(28)18(20(27)25-22(26)29)11-14-12-23-19(24-13-14)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,27,29)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.573 kcal/mol

Physical Properties
Molecular Weight: 400.394 g/mol	logS: -6.16787	SlogP: 2.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0369753	Sterimol/B1: 2.17765	Sterimol/B2: 3.69091	Sterimol/B3: 4.81802
Sterimol/B4: 5.19576	Sterimol/L: 22.4854

Surface and Volume Properties
Accessible surface: 655.744	Positive charged surface: 406.223	Negative charged surface: 244.125	Volume: 360.25
Hydrophobic surface: 501.67	Hydrophilic surface: 154.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.