MMsINC Database Search


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MMsINC code: MMs03678627

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1c2c(ncc1)cccc2)CO

InChI:

InChI=1/C17H19N3O4/c21-11-15(17(23)20-7-9-24-10-8-20)19-16(22)13-5-6-18-14-4-2-1-3-12(13)14/h1-6,15,21H,7-11H2,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.403 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.27507	SlogP: 0.1843	Reactive groups: 0

Topological Properties
Globularity: 0.0679514	Sterimol/B1: 2.56329	Sterimol/B2: 3.46111	Sterimol/B3: 5.19795
Sterimol/B4: 7.33547	Sterimol/L: 16.68

Surface and Volume Properties
Accessible surface: 563.046	Positive charged surface: 398.165	Negative charged surface: 159.597	Volume: 305.25
Hydrophobic surface: 432.283	Hydrophilic surface: 130.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.