MMsINC Database Search


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MMsINC code: MMs00364582

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C21H17N3O3/c1-13-7-3-5-9-17(13)24-20(26)16(19(25)22-21(24)27)11-14-12-23(2)18-10-6-4-8-15(14)18/h3-12H,1-2H3,(H,22,25,27)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7007 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.87335	SlogP: 3.51232	Reactive groups: 0

Topological Properties
Globularity: 0.184068	Sterimol/B1: 2.41745	Sterimol/B2: 5.34304	Sterimol/B3: 5.55931
Sterimol/B4: 6.34047	Sterimol/L: 14.1903

Surface and Volume Properties
Accessible surface: 597.929	Positive charged surface: 345.699	Negative charged surface: 246.545	Volume: 334.75
Hydrophobic surface: 477.097	Hydrophilic surface: 120.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.