MMsINC Database Search


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MMsINC code: MMs01640243

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCCC)C1=O)CC

InChI:

InChI=1/C17H23N3O4/c1-4-10-18-14(21)11-20-15(22)17(5-2,19-16(20)23)12-6-8-13(24-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0621 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.0833	SlogP: 1.69	Reactive groups: 0

Topological Properties
Globularity: 0.0726713	Sterimol/B1: 3.47569	Sterimol/B2: 4.1282	Sterimol/B3: 4.18089
Sterimol/B4: 8.32918	Sterimol/L: 16.6556

Surface and Volume Properties
Accessible surface: 595.921	Positive charged surface: 413.85	Negative charged surface: 182.071	Volume: 319.75
Hydrophobic surface: 423.887	Hydrophilic surface: 172.034

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.