MMsINC Database Search


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MMsINC code: MMs00364169

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C22H17N3O4/c1-13-7-3-5-9-18(13)25-21(28)17(20(27)23-22(25)29)11-15-12-24(14(2)26)19-10-6-4-8-16(15)19/h3-12H,1-2H3,(H,23,27,29)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.786 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -5.26802	SlogP: 3.27622	Reactive groups: 0

Topological Properties
Globularity: 0.214435	Sterimol/B1: 2.51247	Sterimol/B2: 4.73499	Sterimol/B3: 6.19565
Sterimol/B4: 6.55602	Sterimol/L: 14.1446

Surface and Volume Properties
Accessible surface: 612.894	Positive charged surface: 320.904	Negative charged surface: 286.304	Volume: 352.25
Hydrophobic surface: 457.087	Hydrophilic surface: 155.807

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.