MMsINC Database Search


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MMsINC code: MMs02997025

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(\C=N\C(Cc2c3c([nH]c2)cccc3)C(OC)=O)c(O)cc1

InChI:

InChI=1/C20H20N2O4/c1-25-15-7-8-19(23)14(9-15)12-22-18(20(24)26-2)10-13-11-21-17-6-4-3-5-16(13)17/h3-9,11-12,18,21,23H,10H2,1-2H3/b22-12+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.373 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.70163	SlogP: 3.08527	Reactive groups: 0

Topological Properties
Globularity: 0.127679	Sterimol/B1: 2.30404	Sterimol/B2: 5.26244	Sterimol/B3: 5.54572
Sterimol/B4: 7.63353	Sterimol/L: 14.9236

Surface and Volume Properties
Accessible surface: 621.985	Positive charged surface: 432.459	Negative charged surface: 186.582	Volume: 339.375
Hydrophobic surface: 503.95	Hydrophilic surface: 118.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.