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MMsINC code: MMs02329392

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c17-14(8-11-15-9-2-1-3-10-15)12-4-6-13(7-5-12)16(18)19/h4-7H,1-3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7144 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.01398	SlogP: 2.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0326005	Sterimol/B1: 2.6978	Sterimol/B2: 2.90156	Sterimol/B3: 3.5557
Sterimol/B4: 5.46058	Sterimol/L: 16.5652

Surface and Volume Properties
Accessible surface: 497.627	Positive charged surface: 307.276	Negative charged surface: 190.351	Volume: 252.75
Hydrophobic surface: 382.766	Hydrophilic surface: 114.861

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

MMs02329393
NCID-ZINC01699180