MMsINC Database Search


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MMsINC code: MMs00799949

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2c(nc1-c1cccnc1)cc(NC(=O)c1cccc(C)c1OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.935 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.62325	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.0285647	Sterimol/B1: 2.57946	Sterimol/B2: 2.71417	Sterimol/B3: 3.9094
Sterimol/B4: 7.08183	Sterimol/L: 19.1467

Surface and Volume Properties
Accessible surface: 626.601	Positive charged surface: 416.888	Negative charged surface: 209.713	Volume: 337.875
Hydrophobic surface: 542.055	Hydrophilic surface: 84.546

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.