MMsINC Database Search


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MMsINC code: MMs01322713

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C(=O)c1cccnc1)C(C(=O)Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C17H17N3O4/c1-11(24-17(23)13-4-3-9-18-10-13)16(22)20-15-7-5-14(6-8-15)19-12(2)21/h3-11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2268 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.04156	SlogP: 2.224	Reactive groups: 0

Topological Properties
Globularity: 0.0250194	Sterimol/B1: 2.23217	Sterimol/B2: 2.44388	Sterimol/B3: 3.92363
Sterimol/B4: 6.87058	Sterimol/L: 20.0153

Surface and Volume Properties
Accessible surface: 597.449	Positive charged surface: 378.701	Negative charged surface: 218.748	Volume: 304.75
Hydrophobic surface: 440.567	Hydrophilic surface: 156.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.