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MMsINC code: MMs00336543

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C1C(C(=O)C)C(N(CCCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,13-14,17,20H,3,6-9H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8802 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -0.50843	SlogP: -0.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0745114	Sterimol/B1: 3.45027	Sterimol/B2: 3.58367	Sterimol/B3: 4.82424
Sterimol/B4: 5.88956	Sterimol/L: 16.4925

Surface and Volume Properties
Accessible surface: 572.714	Positive charged surface: 395.019	Negative charged surface: 177.695	Volume: 303.25
Hydrophobic surface: 383.793	Hydrophilic surface: 188.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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