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MMsINC code: MMs01021802

Type: Neutral
Formula: C₁₆H₂₄N₄O₄

SMILES:

O1CCN(CC1)C(CNC(=O)C(=O)NCCOC)c1cccnc1

InChI:

InChI=1/C16H24N4O4/c1-23-8-5-18-15(21)16(22)19-12-14(13-3-2-4-17-11-13)20-6-9-24-10-7-20/h2-4,11,14H,5-10,12H2,1H3,(H,18,21)(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.974 kcal/mol

Physical Properties
Molecular Weight: 336.392 g/mol	logS: -0.77745	SlogP: -0.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0426267	Sterimol/B1: 3.30121	Sterimol/B2: 3.57467	Sterimol/B3: 3.86712
Sterimol/B4: 8.05499	Sterimol/L: 18.2801

Surface and Volume Properties
Accessible surface: 614.932	Positive charged surface: 503.651	Negative charged surface: 111.281	Volume: 323.25
Hydrophobic surface: 488.84	Hydrophilic surface: 126.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01021803
CHEMDIV-ZINC06781450