MMsINC Database Search


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MMsINC code: MMs01491794

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NC(=O)c1n(ccc1)C

InChI:

InChI=1/C17H19N3O4/c1-19(2)13-7-4-6-12(10-13)17(23)24-11-15(21)18-16(22)14-8-5-9-20(14)3/h4-10H,11H2,1-3H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3016 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.51195	SlogP: 1.5637	Reactive groups: 0

Topological Properties
Globularity: 0.00524652	Sterimol/B1: 2.47057	Sterimol/B2: 2.72102	Sterimol/B3: 3.0068
Sterimol/B4: 5.99544	Sterimol/L: 20.4083

Surface and Volume Properties
Accessible surface: 610.131	Positive charged surface: 417.137	Negative charged surface: 192.994	Volume: 312.75
Hydrophobic surface: 472.15	Hydrophilic surface: 137.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.