MMsINC Database Search


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MMsINC code: MMs03175120

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(O)(CC)C1O

InChI:

InChI=1/C20H18N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,19,24-25H,2,9-10H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.391 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -3.8302	SlogP: 1.9842	Reactive groups: 0

Topological Properties
Globularity: 0.0411441	Sterimol/B1: 2.13272	Sterimol/B2: 2.34257	Sterimol/B3: 4.47533
Sterimol/B4: 7.68579	Sterimol/L: 16.8919

Surface and Volume Properties
Accessible surface: 567.136	Positive charged surface: 365.252	Negative charged surface: 195.925	Volume: 316.875
Hydrophobic surface: 380.945	Hydrophilic surface: 186.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.