MMsINC Database Search


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MMsINC code: MMs00152087

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4856 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.1868	SlogP: 3.51232	Reactive groups: 0

Topological Properties
Globularity: 0.0393451	Sterimol/B1: 2.15724	Sterimol/B2: 3.72412	Sterimol/B3: 4.94189
Sterimol/B4: 6.23099	Sterimol/L: 17.8797

Surface and Volume Properties
Accessible surface: 606.702	Positive charged surface: 357.03	Negative charged surface: 243.926	Volume: 333.875
Hydrophobic surface: 478.916	Hydrophilic surface: 127.786

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.