MMsINC Database Search


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MMsINC code: MMs00711200

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CCCN1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O3/c17-16(18)13-7-2-3-8-14(13)19-12-6-11-15-9-4-1-5-10-15/h2-3,7-8H,1,4-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8189 kcal/mol

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

Topological Properties
Globularity: 0.0325038	Sterimol/B1: 2.94028	Sterimol/B2: 3.42687	Sterimol/B3: 3.45652
Sterimol/B4: 5.79179	Sterimol/L: 16.3412

Surface and Volume Properties
Accessible surface: 519.33	Positive charged surface: 346.992	Negative charged surface: 172.338	Volume: 259.75
Hydrophobic surface: 440.183	Hydrophilic surface: 79.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00711201
CHEMBRIDGE-ZINC02494358