MMsINC Database Search


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MMsINC code: MMs02137452

Type: Neutral
Formula: C₁₆H₂₄N₄O₃

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C16H24N4O3/c21-16(17-3-4-19-5-9-22-10-6-19)14-1-2-15(18-13-14)20-7-11-23-12-8-20/h1-2,13H,3-12H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.786 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -0.99239	SlogP: -0.0198	Reactive groups: 0

Topological Properties
Globularity: 0.0241179	Sterimol/B1: 2.52138	Sterimol/B2: 3.19048	Sterimol/B3: 3.2026
Sterimol/B4: 6.41886	Sterimol/L: 18.7919

Surface and Volume Properties
Accessible surface: 586.796	Positive charged surface: 498.263	Negative charged surface: 88.5333	Volume: 309.25
Hydrophobic surface: 495.558	Hydrophilic surface: 91.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02137453
MAYBRIDGE-ZINC00131638