MMsINC Database Search


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MMsINC code: MMs02035957

Type: Neutral
Formula: C₁₆H₂₂N₄O₆

SMILES:

O1CCN(CC1)CCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1)C(O)=O

InChI:

InChI=1/C16H22N4O6/c21-15(18-12-2-1-3-13(10-12)20(24)25)11-14(16(22)23)17-4-5-19-6-8-26-9-7-19/h1-3,10,14,17H,4-9,11H2,(H,18,21)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.633 kcal/mol

Physical Properties
Molecular Weight: 366.374 g/mol	logS: -2.21127	SlogP: 0.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0344547	Sterimol/B1: 2.59678	Sterimol/B2: 2.9048	Sterimol/B3: 3.76713
Sterimol/B4: 9.36978	Sterimol/L: 18.1007

Surface and Volume Properties
Accessible surface: 631.007	Positive charged surface: 418.34	Negative charged surface: 212.667	Volume: 327.375
Hydrophobic surface: 402.714	Hydrophilic surface: 228.293

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.