MMsINC Database Search


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MMsINC code: MMs00185310

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C22H17N3O4/c1-14(26)24-13-16(17-9-5-6-10-19(17)24)11-18-20(27)23-22(29)25(21(18)28)12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3,(H,23,27,29)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4395 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -5.05159	SlogP: 3.2298	Reactive groups: 0

Topological Properties
Globularity: 0.286227	Sterimol/B1: 2.15029	Sterimol/B2: 4.8883	Sterimol/B3: 6.38228
Sterimol/B4: 8.85598	Sterimol/L: 14.8376

Surface and Volume Properties
Accessible surface: 618.34	Positive charged surface: 330.033	Negative charged surface: 283.124	Volume: 353.125
Hydrophobic surface: 453.933	Hydrophilic surface: 164.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.