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MMsINC code: MMs03938742

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C20H17N3O5/c1-11-3-7-14(8-4-11)23-18(25)15(17(24)22-20(23)28)10-21-16-9-13(19(26)27)6-5-12(16)2/h3-10,21H,1-2H3,(H,26,27)(H,22,24,28)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0543 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -4.72241	SlogP: 2.58044	Reactive groups: 0

Topological Properties
Globularity: 0.0288833	Sterimol/B1: 3.2354	Sterimol/B2: 3.34405	Sterimol/B3: 3.69423
Sterimol/B4: 7.81398	Sterimol/L: 18.8675

Surface and Volume Properties
Accessible surface: 622.294	Positive charged surface: 340.77	Negative charged surface: 281.524	Volume: 336.625
Hydrophobic surface: 394.143	Hydrophilic surface: 228.151

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03938743
SPECS-ZINC04459525