MMsINC Database Search


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MMsINC code: MMs03756278

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1nc2c(cc1)cccc2)CO

InChI:

InChI=1/C17H19N3O4/c21-11-15(17(23)20-7-9-24-10-8-20)19-16(22)14-6-5-12-3-1-2-4-13(12)18-14/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)=105.049 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.42799	SlogP: 0.1843	Reactive groups: 0

Topological Properties
Globularity: 0.050873	Sterimol/B1: 3.40676	Sterimol/B2: 3.48486	Sterimol/B3: 4.76424
Sterimol/B4: 5.70523	Sterimol/L: 17.2775

Surface and Volume Properties
Accessible surface: 569.541	Positive charged surface: 388.085	Negative charged surface: 176.167	Volume: 308.25
Hydrophobic surface: 427.113	Hydrophilic surface: 142.428

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.