MMsINC Database Search


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MMsINC code: MMs01607921

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC12CCCC2

InChI:

InChI=1/C17H19N3O5/c1-25-14(22)11-4-6-12(7-5-11)18-13(21)10-20-15(23)17(19-16(20)24)8-2-3-9-17/h4-7H,2-3,8-10H2,1H3,(H,18,21)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6933 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -3.36857	SlogP: 1.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0525457	Sterimol/B1: 3.16843	Sterimol/B2: 3.23235	Sterimol/B3: 4.57236
Sterimol/B4: 5.88643	Sterimol/L: 18.8622

Surface and Volume Properties
Accessible surface: 592.882	Positive charged surface: 403.946	Negative charged surface: 188.936	Volume: 309.25
Hydrophobic surface: 421.772	Hydrophilic surface: 171.11

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.