MMsINC Database Search


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MMsINC code: MMs01545472

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5674 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.39428	SlogP: 1.1322	Reactive groups: 0

Topological Properties
Globularity: 0.0428129	Sterimol/B1: 2.86706	Sterimol/B2: 3.98455	Sterimol/B3: 4.37586
Sterimol/B4: 5.11904	Sterimol/L: 19.6104

Surface and Volume Properties
Accessible surface: 606.809	Positive charged surface: 385.705	Negative charged surface: 221.105	Volume: 304.875
Hydrophobic surface: 372.648	Hydrophilic surface: 234.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.