MMsINC Database Search


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MMsINC code: MMs01282609

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)N)C)=O)CCCCC2

InChI:

InChI=1/C17H19N3O4/c1-10(15(18)21)24-17(23)11-6-7-12-13(9-11)19-14-5-3-2-4-8-20(14)16(12)22/h6-7,9-10H,2-5,8H2,1H3,(H2,18,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.09 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.70903	SlogP: 1.777	Reactive groups: 0

Topological Properties
Globularity: 0.0342441	Sterimol/B1: 2.20046	Sterimol/B2: 3.20387	Sterimol/B3: 4.50293
Sterimol/B4: 5.50303	Sterimol/L: 17.8127

Surface and Volume Properties
Accessible surface: 567.865	Positive charged surface: 368.209	Negative charged surface: 199.656	Volume: 300.25
Hydrophobic surface: 365.534	Hydrophilic surface: 202.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.