MMsINC Database Search


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MMsINC code: MMs02359530

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C(C)c1cc(NC(=O)Nc2ccc(NC(=O)C)cc2)ccc1

InChI:

InChI=1/C17H17N3O3/c1-11(21)13-4-3-5-16(10-13)20-17(23)19-15-8-6-14(7-9-15)18-12(2)22/h3-10H,1-2H3,(H,18,22)(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7077 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.77377	SlogP: 3.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0348553	Sterimol/B1: 2.53543	Sterimol/B2: 2.91728	Sterimol/B3: 3.91369
Sterimol/B4: 7.37086	Sterimol/L: 17.4658

Surface and Volume Properties
Accessible surface: 577.858	Positive charged surface: 342.655	Negative charged surface: 235.203	Volume: 295.875
Hydrophobic surface: 424.571	Hydrophilic surface: 153.287

Pharmacophoric Properties
Hydrogen bond donors: 3	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.