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MMsINC code: MMs00752367

Type: Neutral
Formula: C₁₅H₂₄N₂O₃

SMILES:

O(CCCCCN(CC)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H24N2O3/c1-3-16(4-2)12-8-5-9-13-20-15-11-7-6-10-14(15)17(18)19/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6214 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.38311	SlogP: 3.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0366946	Sterimol/B1: 2.79327	Sterimol/B2: 2.95888	Sterimol/B3: 4.15368
Sterimol/B4: 6.09075	Sterimol/L: 17.4605

Surface and Volume Properties
Accessible surface: 578.517	Positive charged surface: 384.95	Negative charged surface: 193.567	Volume: 288.875
Hydrophobic surface: 455.632	Hydrophilic surface: 122.885

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

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Ions/Tautomers related molecules

MMs00752368
CHEMBRIDGE-ZINC03106095