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MMsINC code: MMs02809597

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC(O)=O

InChI:

InChI=1/C20H18N2O4/c1-26-14-8-6-13(7-9-14)18-12-16(20(25)21-11-10-19(23)24)15-4-2-3-5-17(15)22-18/h2-9,12H,10-11H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7462 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.44287	SlogP: 3.1149	Reactive groups: 0

Topological Properties
Globularity: 0.00822751	Sterimol/B1: 2.44867	Sterimol/B2: 2.51946	Sterimol/B3: 3.71418
Sterimol/B4: 11.1241	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 625.96	Positive charged surface: 380.302	Negative charged surface: 234.006	Volume: 328.5
Hydrophobic surface: 459.487	Hydrophilic surface: 166.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02809598
PUBCHEM-ZINC01464283