MMsINC Database Search


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MMsINC code: MMs01465755

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(CC(=O)NC(OCC)=O)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C16H19N3O5/c1-2-24-16(23)18-13(20)10-19-14(21)12(17-15(19)22)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,17,22)(H,18,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.586 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.02954	SlogP: 0.81227	Reactive groups: 0

Topological Properties
Globularity: 0.0519669	Sterimol/B1: 3.47445	Sterimol/B2: 3.74415	Sterimol/B3: 4.08083
Sterimol/B4: 6.50157	Sterimol/L: 17.7406

Surface and Volume Properties
Accessible surface: 603.826	Positive charged surface: 381.878	Negative charged surface: 221.948	Volume: 306.375
Hydrophobic surface: 382.881	Hydrophilic surface: 220.945

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.