MMsINC Database Search


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MMsINC code: MMs02798676

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ncc(NC(=O)CC)cc1

InChI:

InChI=1/C16H17N3O3/c1-3-15(20)18-12-7-8-14(17-10-12)19-16(21)11-5-4-6-13(9-11)22-2/h4-10H,3H2,1-2H3,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5586 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.86959	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.0130664	Sterimol/B1: 2.49897	Sterimol/B2: 3.52432	Sterimol/B3: 3.93415
Sterimol/B4: 4.28312	Sterimol/L: 20.1777

Surface and Volume Properties
Accessible surface: 562.674	Positive charged surface: 390.626	Negative charged surface: 172.049	Volume: 286.75
Hydrophobic surface: 432.557	Hydrophilic surface: 130.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.