MMsINC Database Search


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MMsINC code: MMs01457710

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(CC(=O)NC(OCC)=O)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C16H19N3O5/c1-3-16(11-8-6-5-7-9-11)13(21)19(14(22)18-16)10-12(20)17-15(23)24-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,22)(H,17,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.143 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.29528	SlogP: 1.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0597894	Sterimol/B1: 2.56486	Sterimol/B2: 3.87121	Sterimol/B3: 4.36397
Sterimol/B4: 6.74145	Sterimol/L: 18.7332

Surface and Volume Properties
Accessible surface: 576.45	Positive charged surface: 359.27	Negative charged surface: 217.18	Volume: 305.125
Hydrophobic surface: 366.9	Hydrophilic surface: 209.55

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.