MMsINC Database Search


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MMsINC code: MMs02816353

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)C)(CC)C1=O

InChI:

InChI=1/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.555 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.03561	SlogP: 2.7632	Reactive groups: 0

Topological Properties
Globularity: 0.118694	Sterimol/B1: 2.50806	Sterimol/B2: 3.06905	Sterimol/B3: 7.03776
Sterimol/B4: 7.30011	Sterimol/L: 16.1836

Surface and Volume Properties
Accessible surface: 617.172	Positive charged surface: 374.372	Negative charged surface: 237.388	Volume: 349.5
Hydrophobic surface: 457.93	Hydrophilic surface: 159.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.