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MMsINC code: MMs00733533

Type: Neutral
Formula: C₁₄H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C14H22N2O3/c1-3-15(4-2)11-7-8-12-19-14-10-6-5-9-13(14)16(17)18/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1946 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.18134	SlogP: 3.0956	Reactive groups: 0

Topological Properties
Globularity: 0.0457299	Sterimol/B1: 2.28421	Sterimol/B2: 2.97306	Sterimol/B3: 4.15983
Sterimol/B4: 6.5979	Sterimol/L: 15.951

Surface and Volume Properties
Accessible surface: 537.084	Positive charged surface: 352.965	Negative charged surface: 184.119	Volume: 270.375
Hydrophobic surface: 416.811	Hydrophilic surface: 120.273

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

MMs00733534
CHEMBRIDGE-ZINC02880494