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MMsINC code: MMs03715219

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC)c2cc(NC(=O)CN)ccc2)C1=O

InChI:

InChI=1/C20H20N2O4/c1-2-14(12-6-5-7-13(10-12)22-17(23)11-21)18-19(24)15-8-3-4-9-16(15)26-20(18)25/h3-10,14,24H,2,11,21H2,1H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.002 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.20793	SlogP: 2.9657	Reactive groups: 0

Topological Properties
Globularity: 0.146061	Sterimol/B1: 2.38011	Sterimol/B2: 4.39282	Sterimol/B3: 5.08897
Sterimol/B4: 9.42775	Sterimol/L: 15.747

Surface and Volume Properties
Accessible surface: 604.241	Positive charged surface: 390.217	Negative charged surface: 214.024	Volume: 331.25
Hydrophobic surface: 400.571	Hydrophilic surface: 203.67

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03715220
PUBCHEM-ZINC06412028