MMsINC Database Search


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MMsINC code: MMs01931526

Type: Neutral
Formula: C₂₂H₁₆N₄O₄

SMILES:

O(C)c1cc(ccc1OC)-c1c2c(nc3N=C(NC(=O)c13)N)-c1c(cccc1)C2=O

InChI:

InChI=1/C22H16N4O4/c1-29-13-8-7-10(9-14(13)30-2)15-16-18(11-5-3-4-6-12(11)19(16)27)24-20-17(15)21(28)26-22(23)25-20/h3-9H,1-2H3,(H3,23,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.381 kcal/mol

Physical Properties
Molecular Weight: 400.394 g/mol	logS: -6.54141	SlogP: 2.6668	Reactive groups: 0

Topological Properties
Globularity: 0.131377	Sterimol/B1: 2.42721	Sterimol/B2: 2.77945	Sterimol/B3: 6.33656
Sterimol/B4: 10.6138	Sterimol/L: 16.0476

Surface and Volume Properties
Accessible surface: 624.574	Positive charged surface: 436.07	Negative charged surface: 180.882	Volume: 355.375
Hydrophobic surface: 406.661	Hydrophilic surface: 217.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.