MMsINC Database Search


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MMsINC code: MMs00807528

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CCCN1CCCCC1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H20N2O3/c17-16(18)13-6-4-7-14(12-13)19-11-5-10-15-8-2-1-3-9-15/h4,6-7,12H,1-3,5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9935 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.0793	SlogP: 2.8496	Reactive groups: 0

Topological Properties
Globularity: 0.0279367	Sterimol/B1: 2.51088	Sterimol/B2: 2.74264	Sterimol/B3: 3.63093
Sterimol/B4: 6.12404	Sterimol/L: 17.6513

Surface and Volume Properties
Accessible surface: 523.076	Positive charged surface: 340.653	Negative charged surface: 182.423	Volume: 262.375
Hydrophobic surface: 432.046	Hydrophilic surface: 91.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00807529
CHEMBRIDGE-ZINC04870176