MMsINC Database Search


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MMsINC code: MMs01927490

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C/Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H17N3O5/c1-11-6-7-15(8-12(11)2)23-18(25)16(17(24)22-20(23)28)10-21-14-5-3-4-13(9-14)19(26)27/h3-10,21H,1-2H3,(H,26,27)(H,22,24,28)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.159 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -5.03586	SlogP: 2.58044	Reactive groups: 0

Topological Properties
Globularity: 0.0287558	Sterimol/B1: 2.86285	Sterimol/B2: 4.04665	Sterimol/B3: 4.46181
Sterimol/B4: 6.02343	Sterimol/L: 20.3456

Surface and Volume Properties
Accessible surface: 626.385	Positive charged surface: 337.393	Negative charged surface: 288.992	Volume: 336.75
Hydrophobic surface: 388.889	Hydrophilic surface: 237.496

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

MMs01927491
IBS-ZINC05177075